# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'T J White'
_publ_contact_author_email       TJWHITE@NTU.EDU.SG

_publ_section_title              
;
Pseudomorphic 2A - 2M - 2H Phase Transitions in
Lanthanum Strontium Germanate Electrolyte Apatites
;
loop_
_publ_author_name
'T J White'
'Tom Baikie'
'Tim Bastow'
'Stephen Doyle'
'Andika Fajar'
'Cristiano Ferraris'
'Tao Liu'
;
S.Mangold
;
'Stevin Pramana'
'Martin Schreyer'
'Peter Slater'
'Madhavi Srinivasan'

# Attachment 'apatite_syn.cif'

data_La8.28Sr1.72Ge6O26.14
_database_code_depnum_ccdc_archive 'CCDC 731988'

_chemical_formula_sum            'Ge6 La8.28 O26.14 Sr1.72'
_chemical_name_mineral           
;
Apatite
;
_chemical_formula_weight         2152.898
_symmetry_cell_setting           monoclinic
_symmetry_int_tables_number      11
_symmetry_space_group_name_H-M   'P 1 1 21/m'
_symmetry_space_group_name_Hall  -P_2c
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, 1/2+z'
3 '-x, -y, -z'
4 'x, y, 1/2-z'
_cell_length_a                   9.9039(1)
_cell_length_b                   9.9159(2)
_cell_length_c                   7.3155(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.00(1)
_cell_volume                     622.19(2)

_cell_formula_units_Z            1
_cell_measurement_reflns_used    286
_cell_measurement_temperature    300

_exptl_crystal_density_diffrn    5.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             937.7
_exptl_absorpt_coefficient_mu    820.25

_pd_spec_mounting                'flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'

_diffrn_ambient_temperature      300
_diffrn_source_type              'ANKA beamline PDIFF'
_diffrn_radiation_type           'synchrotron XRD'
_diffrn_radiation_wavelength     1.307
_diffrn_measurement_device_type  local
_diffrn_detector                 'INEL 90 degree linear PSD'
_diffrn_radiation_monochromator  'Ge 111'

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_pd_meas_scan_method             fixed
_pd_meas_number_of_points        16701
_pd_meas_2theta_range_min        8.000
_pd_meas_2theta_range_max        108.200
_pd_proc_ls_prof_R_factor        0.0971
_pd_proc_ls_prof_wR_factor       0.1292
_pd_proc_ls_prof_wR_expected     0.0657

_refine_ls_R_I_factor            0.0647
_refine_ls_goodness_of_fit_all   1.97
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_number_constraints    20

_pd_proc_2theta_range_min        8
_pd_proc_2theta_range_max        108.2
_pd_proc_wavelength              1.307
_pd_proc_info_excluded_regions   
'25.73-25.88, 26.19-26.30, 43.25-43.38, 52.98-53.21, 53.94-54.19 degrees due to spike'

_computing_data_collection       local
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_molecular_graphics    
;ATOMS (Dowty, 2002),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J., 2006)
;

loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3
Sr2+ 2
Ge4+ 4
O2- -2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
La1 La3+ 4 f 0.3330(3) 0.6674(3) 0.0004(2) 0.57(1) 0.44(1)
Sr1 Sr2+ 4 f 0.3330(3) 0.6674(3) 0.0004(2) 0.43(1) 0.44(1)
La2 La3+ 2 e 0.2290(3) 0.9883(3) 0.25 1.00 0.51(1)
La3 La3+ 2 e 0.7592(4) 0.7676(4) 0.25 1.00 0.51(1)
La4 La3+ 2 e 0.0117(3) 0.2436(3) 0.25 1.00 0.51(1)
Ge1 Ge4+ 2 e 0.3994(4) 0.3722(4) 0.25 1.00 0.20(2)
Ge2 Ge4+ 2 e 0.9733(4) 0.5999(4) 0.25 1.00 0.20(2)
Ge3 Ge4+ 2 e 0.6284(4) 0.0273(4) 0.25 1.00 0.20(2)
O1 O2- 2 e 0.304(1) 0.477(1) 0.25 1.00 0.10(6)
O2 O2- 2 e 0.173(1) 0.683(2) 0.25 1.00 0.10(6)
O3 O2- 2 e 0.504(2) 0.829(1) 0.25 1.00 0.10(6)
O4 O2- 2 e 0.603(1) 0.474(2) 0.25 1.00 0.10(6)
O5 O2- 2 e 0.877(2) 0.397(1) 0.25 1.00 0.10(6)
O6 O2- 2 e 0.518(1) 0.120(1) 0.25 1.00 0.10(6)
O7 O2- 4 f 0.3470(15) 0.2507(9) 0.0600(9) 1.00 0.10(6)
O8 O2- 4 f 0.0934(7) 0.3474(8) 0.5585(9) 1.00 0.10(6)
O9 O2- 4 f 0.7569(9) 0.0757(15) 0.0677(9) 1.00 0.10(6)
O10 O2- 2 e 0.998(6) 0.994(6) 0.25 1.00 0.10(6)

#End of data_La8.28Sr1.72Ge6O26.14

data_La8.44Sr1.56Ge6O26.22
_database_code_depnum_ccdc_archive 'CCDC 731989'
_chemical_formula_sum            'Ge6 La8.44 O26.22 Sr1.56'
_chemical_name_mineral           
;
Apatite
;
_chemical_formula_weight         2160.110
_symmetry_cell_setting           monoclinic
_symmetry_int_tables_number      11
_symmetry_space_group_name_H-M   'P 1 1 21/m'
_symmetry_space_group_name_Hall  -P_2c
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, 1/2+z'
3 '-x, -y, -z'
4 'x, y, 1/2-z'
_cell_length_a                   9.9102(2)
_cell_length_b                   9.9265(1)
_cell_length_c                   7.3230(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.00(1)
_cell_volume                     623.86(2)

_cell_formula_units_Z            1
_cell_measurement_reflns_used    286
_cell_measurement_temperature    300

_exptl_crystal_density_diffrn    5.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             939.6
_exptl_absorpt_coefficient_mu    827.87

_pd_spec_mounting                'flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'

_diffrn_ambient_temperature      300
_diffrn_source_type              'ANKA beamline PDIFF'
_diffrn_radiation_type           'synchrotron XRD'
_diffrn_radiation_wavelength     1.307
_diffrn_measurement_device_type  local
_diffrn_detector                 'INEL 90 degree linear PSD'
_diffrn_radiation_monochromator  'Ge 111'

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_pd_meas_scan_method             fixed
_pd_meas_number_of_points        16701
_pd_meas_2theta_range_min        8.000
_pd_meas_2theta_range_max        108.200
_pd_proc_ls_prof_R_factor        0.0971
_pd_proc_ls_prof_wR_factor       0.1292
_pd_proc_ls_prof_wR_expected     0.0657

_refine_ls_R_I_factor            0.0699
_refine_ls_goodness_of_fit_all   1.97
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_number_constraints    20

_pd_proc_2theta_range_min        8
_pd_proc_2theta_range_max        108.2
_pd_proc_wavelength              1.307
_pd_proc_info_excluded_regions   
'25.73-25.88, 26.19-26.30, 43.25-43.38, 52.98-53.21, 53.94-54.19 degrees due to spike'

_computing_data_collection       local
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_molecular_graphics    
;ATOMS (Dowty, 2002),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J., 2006)
;

loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3
Sr2+ 2
Ge4+ 4
O2- -2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
La1 La3+ 4 f 0.3330(3) 0.6674(3) 0.0004(2) 0.61(1) 0.44(1)
Sr1 Sr2+ 4 f 0.3330(3) 0.6674(3) 0.0004(2) 0.39(1) 0.44(1)
La2 La3+ 2 e 0.2290(3) 0.9883(3) 0.25 1.00 0.51(1)
La3 La3+ 2 e 0.7592(4) 0.7676(4) 0.25 1.00 0.51(1)
La4 La3+ 2 e 0.0117(3) 0.2436(3) 0.25 1.00 0.51(1)
Ge1 Ge4+ 2 e 0.3994(4) 0.3722(4) 0.25 1.00 0.20(2)
Ge2 Ge4+ 2 e 0.9733(4) 0.5999(4) 0.25 1.00 0.20(2)
Ge3 Ge4+ 2 e 0.6284(4) 0.0273(4) 0.25 1.00 0.20(2)
O1 O2- 2 e 0.304(1) 0.477(1) 0.25 1.00 0.10(6)
O2 O2- 2 e 0.173(1) 0.683(2) 0.25 1.00 0.10(6)
O3 O2- 2 e 0.504(2) 0.829(1) 0.25 1.00 0.10(6)
O4 O2- 2 e 0.603(1) 0.474(2) 0.25 1.00 0.10(6)
O5 O2- 2 e 0.877(2) 0.397(1) 0.25 1.00 0.10(6)
O6 O2- 2 e 0.518(1) 0.120(1) 0.25 1.00 0.10(6)
O7 O2- 4 f 0.3470(15) 0.2507(9) 0.0600(9) 1.00 0.10(6)
O8 O2- 4 f 0.0934(7) 0.3474(8) 0.5585(9) 1.00 0.10(6)
O9 O2- 4 f 0.7569(9) 0.0757(15) 0.0677(9) 1.00 0.10(6)
O10 O2- 2 e 0.998(6) 0.994(6) 0.25 1.00 0.10(6)

#End of data_La8.44Sr1.56Ge6O26.22

data_La8.92Sr1.08Ge6O26.46
_database_code_depnum_ccdc_archive 'CCDC 731990'
_chemical_formula_sum            'Ge6 La8.92 O26.46 Sr1.08'
_chemical_name_mineral           
;
Apatite
;
_chemical_formula_weight         2193.766
_symmetry_cell_setting           triclinic
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
_cell_length_a                   9.9078(2)
_cell_length_b                   9.8996(3)
_cell_length_c                   7.3167(1)
_cell_angle_alpha                90.27(1)
_cell_angle_beta                 89.65(1)
_cell_angle_gamma                120.00(1)
_cell_volume                     621.50

_cell_formula_units_Z            1
_cell_measurement_reflns_used    286
_cell_measurement_temperature    300

_exptl_crystal_density_diffrn    5.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             953.1
_exptl_absorpt_coefficient_mu    866.27

_pd_spec_mounting                'flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'

_diffrn_ambient_temperature      300
_diffrn_source_type              'ANKA beamline PDIFF'
_diffrn_radiation_type           'synchrotron XRD'
_diffrn_radiation_wavelength     1.307
_diffrn_measurement_device_type  local
_diffrn_detector                 'INEL 90 degree linear PSD'
_diffrn_radiation_monochromator  'Ge 111'

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_pd_meas_scan_method             fixed
_pd_meas_number_of_points        16701
_pd_meas_2theta_range_min        8.000
_pd_meas_2theta_range_max        108.200
_pd_proc_ls_prof_R_factor        0.0848
_pd_proc_ls_prof_wR_factor       0.1147
_pd_proc_ls_prof_wR_expected     0.0478

_refine_ls_R_I_factor            0.0371
_refine_ls_goodness_of_fit_all   2.40
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_number_constraints    26

_pd_proc_2theta_range_min        8
_pd_proc_2theta_range_max        108.2
_pd_proc_wavelength              1.307

_computing_data_collection       local
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_molecular_graphics    
;ATOMS (Dowty, 2002),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J., 2006)
;

loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3
Sr2+ 2
Ge4+ 4
O2- -2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
La1 La 2 i 0.3397(5) 0.6702(8) 0.0015(6) 0.73(2) 0.80(3)
Sr1 Sr 2 i 0.3397(5) 0.6702(8) 0.0015(6) 0.27(2) 0.80(3)
La2 La 2 i 0.3116(4) 0.6633(7) 0.4996(6) 0.73(2) 0.80(3)
Sr2 Sr 2 i 0.3116(4) 0.6633(7) 0.4996(6) 0.27(2) 0.80(3)
La3 La 2 i 0.2342(5) 0.9899(4) 0.2482(5) 1 0.80(3)
La4 La 2 i 0.0138(5) 0.2367(5) 0.2550(6) 1 0.80(3)
La5 La 2 i 0.7593(5) 0.7689(5) 0.2437(5) 1 0.80(3)
Ge1 Ge 2 i 0.4060(8) 0.3776(8) 0.259(1) 1 0.35(6)
Ge2 Ge 2 i 0.6230(9) 0.0241(9) 0.247(1) 1 0.35(6)
Ge3 Ge 2 i 0.982(1) 0.610(1) 0.234(1) 0.75 0.35(6)
Ge3a Ge 2 i 0.950(3) 0.577(3) 0.314(3) 0.25 0.35(6)
O1 O 2 i 0.296 0.487 0.251 1 0.3(1)
O2 O 2 i 0.521 0.840 0.264 1 0.3(1)
O3 O 2 i 0.185 0.705 0.253 0.75 0.3(1)
O3a O 2 i 0.14 0.64 0.21 0.25 0.3(1)
O4 O 2 i 0.592 0.470 0.255 1 0.3(1)
O5 O 2 i 0.529 0.145 0.245 1 0.3(1)
O6 O 2 i 0.882 0.387 0.224 0.75 0.3(1)
O6a O 2 i 0.78 0.34 0.23 0.25 0.3(1)
O7 O 2 i 0.346 0.252 0.056 1 0.3(1)
O8 O 2 i 0.787 0.080 0.095 1 0.3(1)
O9 O 2 i 0.904 0.656 0.077 1 0.3(1)
O10 O 2 i 0.680 0.777 0.532 1 0.3(1)
O11 O 2 i 0.251 0.916 0.560 1 0.3(1)
O12 O 2 i 0.058 0.351 0.555 0.75 0.3(1)
O12a O 2 i 0.01 0.24 0.59 0.25 0.3(1)
O13 O 2 i 0.990 0.997 0.257 1 0.3(1)
O14 O 2 i 0.02 0.45 0.50 0.25 0.3(1)

#End of data_La8.92Sr1.08Ge6O26.46

data_La8.93Sr1.07Ge6O26.47
_database_code_depnum_ccdc_archive 'CCDC 731991'
_chemical_formula_sum            'Ge6 La8.93 O26.47 Sr1.07'
_chemical_name_mineral           
;
Apatite
;
_chemical_formula_weight         2194.038
_symmetry_cell_setting           triclinic
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
_cell_length_a                   9.8637(3)
_cell_length_b                   9.9066(3)
_cell_length_c                   7.3162(2)
_cell_angle_alpha                89.54(1)
_cell_angle_beta                 89.45(1)
_cell_angle_gamma                119.76(1)
_cell_volume                     620.49

_cell_formula_units_Z            1
_cell_measurement_reflns_used    286
_cell_measurement_temperature    300

_exptl_crystal_density_diffrn    5.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             953.1
_exptl_absorpt_coefficient_mu    868.05

_pd_spec_mounting                'flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'

_diffrn_ambient_temperature      300
_diffrn_source_type              'ANKA beamline PDIFF'
_diffrn_radiation_type           'synchrotron XRD'
_diffrn_radiation_wavelength     1.307
_diffrn_measurement_device_type  local
_diffrn_detector                 'INEL 90 degree linear PSD'
_diffrn_radiation_monochromator  'Ge 111'

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_pd_meas_scan_method             fixed
_pd_meas_number_of_points        16701
_pd_meas_2theta_range_min        8.000
_pd_meas_2theta_range_max        108.200
_pd_proc_ls_prof_R_factor        0.0848
_pd_proc_ls_prof_wR_factor       0.1147
_pd_proc_ls_prof_wR_expected     0.0478

_refine_ls_R_I_factor            0.0445
_refine_ls_goodness_of_fit_all   2.40
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_number_constraints    26

_pd_proc_2theta_range_min        8
_pd_proc_2theta_range_max        108.2
_pd_proc_wavelength              1.307

_computing_data_collection       local
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_molecular_graphics    
;ATOMS (Dowty, 2002),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J., 2006)
;

loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3
Sr2+ 2
Ge4+ 4
O2- -2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
La1 La 2 i 0.3397(5) 0.6702(8) 0.0015(6) 0.73(2) 0.80(3)
Sr1 Sr 2 i 0.3397(5) 0.6702(8) 0.0015(6) 0.27(2) 0.80(3)
La2 La 2 i 0.3116(4) 0.6633(7) 0.4996(6) 0.73(2) 0.80(3)
Sr2 Sr 2 i 0.3116(4) 0.6633(7) 0.4996(6) 0.27(2) 0.80(3)
La3 La 2 i 0.2342(5) 0.9899(4) 0.2482(5) 1 0.80(3)
La4 La 2 i 0.0138(5) 0.2367(5) 0.2550(6) 1 0.80(3)
La5 La 2 i 0.7593(5) 0.7689(5) 0.2437(5) 1 0.80(3)
Ge1 Ge 2 i 0.4060(8) 0.3776(8) 0.259(1) 1 0.35(6)
Ge2 Ge 2 i 0.6230(9) 0.0241(9) 0.247(1) 1 0.35(6)
Ge3 Ge 2 i 0.982(1) 0.610(1) 0.234(1) 0.75 0.35(6)
Ge3a Ge 2 i 0.950(3) 0.577(3) 0.314(3) 0.25 0.35(6)
O1 O 2 i 0.296 0.487 0.251 1 0.3(1)
O2 O 2 i 0.521 0.840 0.264 1 0.3(1)
O3 O 2 i 0.185 0.705 0.253 0.75 0.3(1)
O3a O 2 i 0.14 0.64 0.21 0.25 0.3(1)
O4 O 2 i 0.592 0.470 0.255 1 0.3(1)
O5 O 2 i 0.529 0.145 0.245 1 0.3(1)
O6 O 2 i 0.882 0.387 0.224 0.75 0.3(1)
O6a O 2 i 0.78 0.34 0.23 0.25 0.3(1)
O7 O 2 i 0.346 0.252 0.056 1 0.3(1)
O8 O 2 i 0.787 0.080 0.095 1 0.3(1)
O9 O 2 i 0.904 0.656 0.077 1 0.3(1)
O10 O 2 i 0.680 0.777 0.532 1 0.3(1)
O11 O 2 i 0.251 0.916 0.560 1 0.3(1)
O12 O 2 i 0.058 0.351 0.555 0.75 0.3(1)
O12a O 2 i 0.01 0.24 0.59 0.25 0.3(1)
O13 O 2 i 0.990 0.997 0.257 1 0.3(1)
O14 O 2 i 0.02 0.45 0.50 0.25 0.3(1)

#End of data_La8.93Sr1.07Ge6O26.47

data_La9.64Ge6O26.46
_database_code_depnum_ccdc_archive 'CCDC 731992'
_chemical_formula_sum            'Ge6 La9.64 O26.46'
_chemical_name_mineral           
;
Apatite
;
_chemical_formula_weight         2208.862
_symmetry_cell_setting           triclinic
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
_cell_length_a                   9.9481(2)
_cell_length_b                   9.9210(2)
_cell_length_c                   7.3041(1)
_cell_angle_alpha                90.94(1)
_cell_angle_beta                 88.03(1)
_cell_angle_gamma                120.93(1)
_cell_volume                     617.99

_cell_formula_units_Z            1
_cell_measurement_reflns_used    286
_cell_measurement_temperature    300

_exptl_crystal_density_diffrn    5.935
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             951.2
_exptl_absorpt_coefficient_mu    916.44

_pd_spec_mounting                'flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'

_diffrn_ambient_temperature      300
_diffrn_source_type              'ANKA beamline PDIFF'
_diffrn_radiation_type           'synchrotron XRD'
_diffrn_radiation_wavelength     1.307
_diffrn_measurement_device_type  local
_diffrn_detector                 'INEL 90 degree linear PSD'
_diffrn_radiation_monochromator  'Ge 111'

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_pd_meas_scan_method             fixed
_pd_meas_number_of_points        16701
_pd_meas_2theta_range_min        8.000
_pd_meas_2theta_range_max        108.200
_pd_proc_ls_prof_R_factor        0.0900
_pd_proc_ls_prof_wR_factor       0.1210
_pd_proc_ls_prof_wR_expected     0.0597

_refine_ls_R_I_factor            0.0398
_refine_ls_goodness_of_fit_all   2.03
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_number_constraints    11

_pd_proc_2theta_range_min        8
_pd_proc_2theta_range_max        108.2
_pd_proc_wavelength              1.307

_computing_data_collection       local
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_molecular_graphics    
;ATOMS (Dowty, 2002),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J., 2006)
;

loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3
Ge4+ 4
O2- -2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
La1 La3+ 2 i 0.3423(3) 0.6413(3) 0.0038(3) 0.91(1) 0.54(3)
La2 La3+ 2 i 0.3055(3) 0.6654(3) 0.5005(4) 0.91(1) 0.54(3)
La3 La3+ 2 i 0.2293(3) 0.9894(3) 0.2488(3) 1 0.88(5)
La4 La3+ 2 i 0.0073(3) 0.2509(3) 0.2642(3) 1 1.15(5)
La5 La3+ 2 i 0.7738(3) 0.7897(3) 0.2287(3) 1 1.19(5)
Ge1 Ge4+ 2 i 0.3997(6) 0.3754(5) 0.2755(6) 1 0.8(1)
Ge2 Ge4+ 2 i 0.6195(6) 0.0243(6) 0.2477(6) 1 0.8(1)
Ge3 Ge4+ 2 i 0.988(2) 0.560(2) 0.239(3) 0.5 1.8(5)
Ge3a Ge4+ 2 i 0.957(2) 0.598(2) 0.252(2) 0.5 0.5(3)
O1 O2- 2 i 0.293 0.465 0.281 1 0.8(1)
O2 O2- 2 i 0.502 0.818 0.258 1 0.8(1)
O3 O2- 2 i 0.212 0.701 0.207 0.5 0.8(1)
O3a O2- 2 i 0.149 0.665 0.202 0.5 0.8(1)
O4 O2- 2 i 0.615 0.484 0.295 1 0.8(1)
O5 O2- 2 i 0.529 0.135 0.231 1 0.8(1)
O6 O2- 2 i 0.882 0.389 0.201 0.5 0.8(1)
O6a O2- 2 i 0.824 0.388 0.240 0.5 0.8(1)
O7 O2- 2 i 0.362 0.278 0.060 1 0.8(1)
O8 O2- 2 i 0.769 0.052 0.094 1 0.8(1)
O9 O2- 2 i 0.885 0.637 0.069 0.5 0.8(1)
O9a O2- 2 i 0.914 0.661 0.020 0.5 0.8(1)
O10 O2- 2 i 0.676 0.778 0.549 1 0.8(1)
O11 O2- 2 i 0.252 0.901 0.558 1 0.8(1)
O12 O2- 2 i 0.068 0.300 0.577 0.5 0.8(1)
O12a O2- 2 i 0.017 0.204 0.615 0.5 0.8(1)
O13 O2- 2 i 0.004 0.020 0.237 1 0.8(1)
O14 O2- 2 i 0.028 0.477 0.511 0.25 0.8(1)

#End of data_La9.64Ge6O26.46

data_La9.92Ge6O26.88
_database_code_depnum_ccdc_archive 'CCDC 731993'
_chemical_formula_sum            'Ge6 La9.92 O26.88'
_chemical_name_mineral           
;
Apatite
;
_chemical_formula_weight         2244.644
_symmetry_cell_setting           triclinic
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
_cell_length_a                   9.9322(6)
_cell_length_b                   9.9171(5)
_cell_length_c                   7.3030(3)
_cell_angle_alpha                90.81(1)
_cell_angle_beta                 88.63(1)
_cell_angle_gamma                120.54(1)
_cell_volume                     619.35

_cell_formula_units_Z            1
_cell_measurement_reflns_used    286
_cell_measurement_temperature    300

_exptl_crystal_density_diffrn    6.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968.3
_exptl_absorpt_coefficient_mu    937.17

_pd_spec_mounting                'flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'

_diffrn_ambient_temperature      300
_diffrn_source_type              'ANKA beamline PDIFF'
_diffrn_radiation_type           'synchrotron XRD'
_diffrn_radiation_wavelength     1.307
_diffrn_measurement_device_type  local
_diffrn_detector                 'INEL 90 degree linear PSD'
_diffrn_radiation_monochromator  'Ge 111'

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_pd_meas_scan_method             fixed
_pd_meas_number_of_points        16701
_pd_meas_2theta_range_min        8.000
_pd_meas_2theta_range_max        108.200
_pd_proc_ls_prof_R_factor        0.0900
_pd_proc_ls_prof_wR_factor       0.1210
_pd_proc_ls_prof_wR_expected     0.0597

_refine_ls_R_I_factor            0.0343
_refine_ls_goodness_of_fit_all   2.03
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_number_constraints    11

_pd_proc_2theta_range_min        8
_pd_proc_2theta_range_max        108.2
_pd_proc_wavelength              1.307

_computing_data_collection       local
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_molecular_graphics    
;ATOMS (Dowty, 2002),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J., 2006)
;

loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3
Ge4+ 4
O2- -2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
La1 La3+ 2 i 0.3423(3) 0.6413(3) 0.0038(3) 0.98(1) 0.54(3)
La2 La3+ 2 i 0.3055(3) 0.6654(3) 0.5005(4) 0.98(1) 0.54(3)
La3 La3+ 2 i 0.2293(3) 0.9894(3) 0.2488(3) 1 0.88(5)
La4 La3+ 2 i 0.0073(3) 0.2509(3) 0.2642(3) 1 1.15(5)
La5 La3+ 2 i 0.7738(3) 0.7897(3) 0.2287(3) 1 1.19(5)
Ge1 Ge4+ 2 i 0.3997(6) 0.3754(5) 0.2755(6) 1 0.8(1)
Ge2 Ge4+ 2 i 0.6195(6) 0.0243(6) 0.2477(6) 1 0.8(1)
Ge3 Ge4+ 2 i 0.988(2) 0.560(2) 0.239(3) 0.5 1.8(5)
Ge3a Ge4+ 2 i 0.957(2) 0.598(2) 0.252(2) 0.5 0.5(3)
O1 O2- 2 i 0.293 0.465 0.281 1 0.8(1)
O2 O2- 2 i 0.502 0.818 0.258 1 0.8(1)
O3 O2- 2 i 0.212 0.701 0.207 0.5 0.8(1)
O3a O2- 2 i 0.149 0.665 0.202 0.5 0.8(1)
O4 O2- 2 i 0.615 0.484 0.295 1 0.8(1)
O5 O2- 2 i 0.529 0.135 0.231 1 0.8(1)
O6 O2- 2 i 0.882 0.389 0.201 0.5 0.8(1)
O6a O2- 2 i 0.824 0.388 0.240 0.5 0.8(1)
O7 O2- 2 i 0.362 0.278 0.060 1 0.8(1)
O8 O2- 2 i 0.769 0.052 0.094 1 0.8(1)
O9 O2- 2 i 0.885 0.637 0.069 0.5 0.8(1)
O9a O2- 2 i 0.914 0.661 0.020 0.5 0.8(1)
O10 O2- 2 i 0.676 0.778 0.549 1 0.8(1)
O11 O2- 2 i 0.252 0.901 0.558 1 0.8(1)
O12 O2- 2 i 0.068 0.300 0.577 0.5 0.8(1)
O12a O2- 2 i 0.017 0.204 0.615 0.5 0.8(1)
O13 O2- 2 i 0.004 0.020 0.237 1 0.8(1)
O14 O2- 2 i 0.028 0.477 0.511 0.25 0.8(1)
#End of data_La9.92Ge6O26.88