# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_00000000-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1473461'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_database_code_ICSD              00000000
_audit_creation_date             1980/11/16
_chemical_name_systematic        'Pentabarium Tetraniobium Oxide'
_chemical_formula_moiety         'Ba5 Nb4 O15'
_chemical_formula_structural     'Ba5 (Nb4 O15)'
_chemical_formula_sum            'Ba5 Nb4 O15'
_chemical_formula_weight         1298.28
_cell_length_a                   5.7946(1)
_cell_length_b                   5.7946(1)
_cell_length_c                   11.7876(2)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_volume                     342.77(1)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    296
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      24.97
_cell_measurement_temperature    298
_cell_measurement_pressure       '1.0 atm'
_exptl_crystal_description       plates
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.001
_exptl_crystal_density_diffrn    6.29
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_symmetry_Int_Tables_number      164
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 3 2'
_refine_ls_R_factor_all          0.021
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba 2
O -2
Nb 5
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_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_adp_type
Ba1 Ba 1 a 0.0000 0.0000 0.0000 1. 0 0.21(9) Uiso
Ba2 Ba 2 d 0.3333 0.6667 0.7914(2) 1. 0 0.52(6) Uiso
Ba3 Ba 2 d 0.3333 0.6667 0.4272(2) 1. 0 0.58(5) Uiso
Nb1 Nb 2 c 0.0000 0.0000 0.6813(3) 1. 0 0.26(4) Uiso
Nb2 Nb 2 d 0.3333 0.6667 0.1041(4) 1. 0 0.26(4) Uiso
O1 O 3 e 0.5000 0.0000 0.0000 1. 0 0.21(8) Uiso
O2 O 6 i 0.1707(14) -.1707(14) 0.1935(11) 1. 0 0.21(8) Uiso
O3 O 6 i 0.1630(10) -.1630(10) 0.6142(12) 1. 0 0.21(8) Uiso

_diffrn_radiation_probe          x-ray
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
'Mo K\a~1~' 0.709260
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  'Ge(111) monochromator'
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         '1.0 atm'
_diffrn_ambient_environment      air
_pd_meas_number_of_points        4494
_pd_proc_2theta_range_min        5.0
_pd_proc_2theta_range_max        50.0
_pd_proc_2theta_range_inc        0.01
_computing_structure_refinement  'Fullprof suite (2015)'
_pd_calc_method                  'Rietveld Refinement'

#End of data_16028-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_00000000-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1473462'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_database_code_ICSD              00000000
_audit_creation_date             1980/11/16
_chemical_name_systematic        'Pentabarium Tantalum Triniobium Oxide'
_chemical_formula_moiety         'Ba5 Nb3 O15 Ta1'
_chemical_formula_structural     'Ba5 (Ta1 Nb3 O15)'
_chemical_formula_sum            'Ba5 Nb3 O15 Ta1'
_chemical_formula_weight         1386.32
_cell_length_a                   5.79575(10)
_cell_length_b                   5.79575(10)
_cell_length_c                   11.7965(2)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_volume                     343.16(1)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    296
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      24.96
_cell_measurement_temperature    298
_cell_measurement_pressure       '1.0 atm'
_exptl_crystal_description       plates
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_exptl_crystal_density_diffrn    6.71
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_symmetry_Int_Tables_number      164
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 3 2'
_refine_ls_R_factor_all          0.025
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba 2
Nb 5
O -2
Ta 5
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_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_adp_type
Ba1 Ba 1 a 0.0000 0.0000 0.0000 1. 0 0.57(13) Uiso
Ba2 Ba 2 d 0.3333 0.6667 0.7911(3) 1. 0 0.48(8) Uiso
Ba3 Ba 2 d 0.3333 0.6667 0.4264(3) 1. 0 0.67(7) Uiso
Nb1 Nb 2 c 0.0000 0.0000 0.6804(4) 0.858(9) 0 0.27(12) Uiso
Ta1 Ta 2 c 0.0000 0.0000 0.6804(4) 0.142(9) 0 0.27(12) Uiso
Nb2 Nb 2 d 0.3333 0.6667 0.1035(4) 0.642(9) 0 0.24(7) Uiso
Ta2 Ta 2 d 0.3333 0.6667 0.1035(4) 0.358(9) 0 0.24(7) Uiso
O1 O 3 e 0.5 0.0000 0.0000 1. 0 0.42(11) Uiso
O2 O 6 i 0.1669(19) -.1669(19) 0.1924(15) 1. 0 0.42(11) Uiso
O3 O 6 i 0.1628(15) -.1628(15) 0.6148(15) 1. 0 0.42(11) Uiso

_diffrn_radiation_probe          x-ray
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
'Mo K\a~1~' 0.709260
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  'Ge(111) monochromator'
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         '1.0 atm'
_diffrn_ambient_environment      air
_pd_meas_number_of_points        4494
_pd_proc_2theta_range_min        5.0
_pd_proc_2theta_range_max        50.0
_pd_proc_2theta_range_inc        0.01
_computing_structure_refinement  'Fullprof suite (2015)'
_pd_calc_method                  'Rietveld Refinement'

#End of data_16028-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_00000000-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1473463'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_database_code_ICSD              00000000
_audit_creation_date             1980/11/16
_chemical_name_systematic        'Pentabarium Diniobium Ditantalum Oxide'
_chemical_formula_moiety         'Ba5 Nb2 O15 Ta2'
_chemical_formula_structural     'Ba5 (Ta2 Nb2 O15)'
_chemical_formula_sum            'Ba5 Nb2 O15 Ta2'
_chemical_formula_weight         1474.32
_cell_length_a                   5.7947(2)
_cell_length_b                   5.7947(1)
_cell_length_c                   11.8030(2)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_volume                     343.24(1)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    298
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      24.95
_cell_measurement_temperature    298
_cell_measurement_pressure       '1.0 atm'
_exptl_crystal_description       plates
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_exptl_crystal_density_diffrn    7.13
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_symmetry_Int_Tables_number      164
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 3 2'
_refine_ls_R_factor_all          0.023
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba 2
Nb 5
O -2
Ta 5
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_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_adp_type
Ba1 Ba 1 a 0.0000 0.0000 0.0000 1. 0 0.30(16) Uiso
Ba2 Ba 2 d 0.3333 0.6667 0.7896(4) 1. 0 0.66(11) Uiso
Ba3 Ba 2 d 0.3333 0.6667 0.4274(4) 1. 0 0.70(9) Uiso
Nb1 Nb 2 c 0.0000 0.0000 0.6830(4) 0.627(12) 0 0.20(13) Uiso
Ta1 Ta 2 c 0.0000 0.0000 0.6830(4) 0.373(12) 0 0.20(13) Uiso
Nb2 Nb 2 d 0.3333 0.6667 0.1031(4) 0.373(12) 0 0.28(9) Uiso
Ta2 Ta 2 d 0.3333 0.6667 0.1031(4) 0.627(12) 0 0.28(9) Uiso
O1 O 3 e 0.5 0.0000 0.0000 1. 0 0.48(14) Uiso
O2 O 6 i 0.166(3) -.166(3) 0.1924(17) 1. 0 0.48(14) Uiso
O3 O 6 i 0.162(2) -.162(2) 0.6163(18) 1. 0 0.48(14) Uiso

_diffrn_radiation_probe          x-ray
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
'Mo K\a~1~' 0.709260
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  'Ge(111) monochromator'
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         '1.0 atm'
_diffrn_ambient_environment      air
_pd_meas_number_of_points        4494
_pd_proc_2theta_range_min        5.0
_pd_proc_2theta_range_max        50.0
_pd_proc_2theta_range_inc        0.01
_computing_structure_refinement  'Fullprof suite (2015)'
_pd_calc_method                  'Rietveld Refinement'

#End of data_16028-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_00000000-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1473465'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_database_code_ICSD              00000000
_audit_creation_date             1980/11/16
_chemical_name_systematic        'Pentabarium Niobium Tritantalum Oxide'
_chemical_formula_moiety         'Ba5 Nb1 O15 Ta3'
_chemical_formula_structural     'Ba5 (Ta3 Nb1 O15)'
_chemical_formula_sum            'Ba5 Nb1 O15 Ta3'
_chemical_formula_weight         1562.39
_cell_length_a                   5.79455(6)
_cell_length_b                   5.79455(6)
_cell_length_c                   11.8158(1)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_volume                     343.58(1)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    298
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      24.94
_cell_measurement_temperature    298
_cell_measurement_pressure       '1.0 atm'
_exptl_crystal_description       plates
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_exptl_crystal_density_diffrn    7.55
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_symmetry_Int_Tables_number      164
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 3 2'
_refine_ls_R_factor_all          0.024
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba 2
Nb 5
O -2
Ta 5
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_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_adp_type
Ba1 Ba 1 a 0.0000 0.0000 0.0000 1. 0 0.67(5) Uiso
Ba2 Ba 2 d 0.3333 0.6667 0.7896(3) 1. 0 0.67(5) Uiso
Ba3 Ba 2 d 0.3333 0.6667 0.4292(4) 1. 0 0.67(5) Uiso
Nb1 Nb 2 c 0.0000 0.0000 0.6847(3) 0.318(12) 0 0.53(9) Uiso
Ta1 Ta 2 c 0.0000 0.0000 0.6847(3) 0.682(12) 0 0.53(9) Uiso
Nb2 Nb 2 d 0.3333 0.6667 0.1033(3) 0.182(12) 0 0.12(7) Uiso
Ta2 Ta 2 d 0.3333 0.6667 0.1033(3) 0.818(12) 0 0.12(7) Uiso
O1 O 3 e 0.5 0.0000 0.0000 1. 0 0.66(15) Uiso
O2 O 6 i 0.166(2) -.166(2) 0.1913(16) 1. 0 0.66(15) Uiso
O3 O 6 i 0.1614(19) -.1614(19) 0.6164(16) 1. 0 0.66(15) Uiso

_diffrn_radiation_probe          x-ray
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
'Mo K\a~1~' 0.709260
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  'Ge(111) monochromator'
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         '1.0 atm'
_diffrn_ambient_environment      air
_pd_meas_number_of_points        4494
_pd_proc_2theta_range_min        5.0
_pd_proc_2theta_range_max        50.0
_pd_proc_2theta_range_inc        0.01
_computing_structure_refinement  'Fullprof suite (2015)'
_pd_calc_method                  'Rietveld Refinement'

#End of data_16028-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_00000000-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1473466'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_database_code_ICSD              00000000
_audit_creation_date             1980/11/16
_chemical_name_systematic        'Pentabarium Tetratantalum Oxide'
_chemical_formula_moiety         'Ba5 O15 Ta4'
_chemical_formula_structural     'Ba5 (Ta4 O15)'
_chemical_formula_sum            'Ba5 O15 Ta4'
_chemical_formula_weight         1650.44
_cell_length_a                   5.7892(1)
_cell_length_b                   5.7892(1)
_cell_length_c                   11.8202(2)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_volume                     343.08(1)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    298
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      24.95
_cell_measurement_temperature    298
_cell_measurement_pressure       '1.0 atm'
_exptl_crystal_description       plates
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.001
_exptl_crystal_density_diffrn    7.989
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_symmetry_Int_Tables_number      164
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 3 2'
_refine_ls_R_factor_all          0.027
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba 2
O -2
Ta 5
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_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_adp_type
Ba1 Ba 1 a 0.0000 0.0000 0.0000 1. 0 0.41(12) Uiso
Ba2 Ba 2 d 0.3333 0.6667 0.7872(3) 1. 0 0.26(10) Uiso
Ba3 Ba 2 d 0.3333 0.6667 0.4304(3) 1. 0 1.03(11) Uiso
Ta1 Ta 2 c 0.0000 0.0000 0.6859(2) 1. 0 0.22(6) Uiso
Ta2 Ta 2 d 0.3333 0.6667 0.1029(3) 1. 0 0.20(8) Uiso
O1 O 3 e 0.5 0.0000 0.0000 1. 0 0.21(16) Uiso
O2 O 6 i 0.1679(21) -.1679(21) 0.1922(17) 1. 0 0.21(16) Uiso
O3 O 6 i 0.1641(17) -.1641(17) 0.6159(16) 1. 0 0.21(16) Uiso

_diffrn_radiation_probe          x-ray
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
'Mo K\a~1~' 0.709260
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  'Ge(111) monochromator'
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         '1.0 atm'
_diffrn_ambient_environment      air
_pd_meas_number_of_points        4494
_pd_proc_2theta_range_min        5.0
_pd_proc_2theta_range_max        50.0
_pd_proc_2theta_range_inc        0.01
_computing_structure_refinement  'Fullprof suite (2015)'
_pd_calc_method                  'Rietveld Refinement'

#End of data_16028-ICSD


