#=============================================================================
 data_global
#=============================================================================
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu 
_computing_structure_refinement      FULLPROF 
_publ_contact_author_name            'S. N. Achary'  
_publ_contact_author_address            # Address of author for correspondence
; Chemistry Division
Bhabha Atomic Research Centre 
Mumbai, 400085, INDIA
;
_publ_contact_author_email           sachary@barc.gov.in

 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min               10.0000
_pd_proc_2theta_range_max               80.0000
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.54178
# 
#=============================================================================
data_BiPO4-III_SbPO4_Type_298K 
#=============================================================================
_chemical_name_common             BiPO4-SbPO4_type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.88043(13)
_cell_length_b                       7.06837(20)
_cell_length_c                       4.70327(13)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     96.285(3)
_cell_angle_gamma                    90.00000
_cell_volume                         161.272(8)
_cell_formula_units_Z                2
_cell_measurement_temperature        298
 
 
_pd_proc_ls_prof_R_factor               13.7323
_pd_proc_ls_prof_wR_factor              19.1509
_pd_proc_ls_prof_wR_expected            15.4674
 

_pd_proc_ls_prof_chi2                 1.5330
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 5.9687
_refine_ls_number_reflns                   233
_refine_ls_number_parameters                18
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1433(4)   0.25000     0.1681(4)   0.0041(7)   1.00000    Uiso Bi+3
 P1   0.3751(9)   0.75000     0.3092(9)   0.00402     1.00000    Uiso Si+4
 O1   0.6762(17)  0.75000     0.234(4)    0.013(4)    1.00000    Uiso O-2 
 O2   0.603(4)    0.25000     0.3611(11)  0.013(4)    1.00000    Uiso O-2 
 O3   0.220(3)    0.5784(13)  0.183(3)    0.013(4)    1.00000    Uiso O-2 
 
#=============================================================================
data_BiPO4-III_SbPO4_Type_373K
#=============================================================================
_chemical_name_common             BiPO4-SbPO4_type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.88278(13)
_cell_length_b                       7.07294(19)
_cell_length_c                       4.70666(13)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     96.219(3)
_cell_angle_gamma                    90.00000
_cell_volume                         161.591(8)
_cell_formula_units_Z                2
_cell_measurement_temperature        373

 
_pd_proc_ls_prof_R_factor               13.7394
_pd_proc_ls_prof_wR_factor              19.0606
_pd_proc_ls_prof_wR_expected            15.5909
 
_pd_proc_ls_prof_chi2                 1.4946

_refine_ls_R_I_factor                 5.6240
_refine_ls_number_reflns                   232
_refine_ls_number_parameters                18
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1437(4)   0.25000     0.1673(4)   0.0027(7)   1.00000    Uiso Bi+3
 P1   0.3741(9)   0.75000     0.3067(9)   0.00402     1.00000    Uiso Si+4
 O1   0.6727(18)  0.75000     0.225(4)    0.009(4)    1.00000    Uiso O-2 
 O2   0.601(4)    0.25000     0.3635(10)  0.009(4)    1.00000    Uiso O-2 
 O3   0.220(3)    0.5771(13)  0.184(3)    0.009(4)    1.00000    Uiso O-2 
 

#=============================================================================
data_BiPO4-III_SbPO4_Type_473K
#=============================================================================

_chemical_name_common             BiPO4-SbPO4_type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)

# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.88566(12)
_cell_length_b                       7.07971(18)
_cell_length_c                       4.71160(12)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     96.126(2)
_cell_angle_gamma                    90.00000
_cell_volume                         162.039(7)
_cell_formula_units_Z                2
_cell_measurement_temperature        473
 
 
_pd_proc_ls_prof_R_factor               13.6072
_pd_proc_ls_prof_wR_factor              19.1107
_pd_proc_ls_prof_wR_expected            15.6660
 

_pd_proc_ls_prof_chi2                 1.4881
 

_refine_ls_R_I_factor                 5.9765
_refine_ls_number_reflns                   232
_refine_ls_number_parameters                18
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1444(4)   0.25000     0.1664(4)   0.0035(7)   1.00000    Uiso Bi+3
 P1   0.3724(9)   0.75000     0.3065(9)   0.00402     1.00000    Uiso Si+4
 O1   0.6735(17)  0.75000     0.232(4)    0.010(4)    1.00000    Uiso O-2 
 O2   0.608(4)    0.25000     0.3646(11)  0.010(4)    1.00000    Uiso O-2 
 O3   0.218(3)    0.5770(13)  0.188(3)    0.010(4)    1.00000    Uiso O-2 
 
#=============================================================================
data_BiPO4-III_SbPO4_Rtpe_573K
# bipo4-iiir_004.cif  
#=============================================================================
_chemical_name_common             BiPO4-SbPO4_type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)

_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.88843(12)
_cell_length_b                       7.08673(18)
_cell_length_c                       4.71698(12)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     96.022(2)
_cell_angle_gamma                    90.00000
_cell_volume                         162.508(7)
_cell_formula_units_Z                2
_cell_measurement_temperature        573
 
 
_pd_proc_ls_prof_R_factor               13.5494
_pd_proc_ls_prof_wR_factor              19.0753
_pd_proc_ls_prof_wR_expected            15.7343
 

_pd_proc_ls_prof_chi2                 1.4698
 
_refine_ls_R_I_factor                 5.4130
_refine_ls_number_reflns                   232
_refine_ls_number_parameters                18

 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1462(4)   0.25000     0.1671(4)   0.0043(7)   1.00000    Uiso Bi+3
 P1   0.3697(9)   0.75000     0.3088(9)   0.00402     1.00000    Uiso Si+4
 O1   0.6718(16)  0.75000     0.238(4)    0.013(4)    1.00000    Uiso O-2 
 O2   0.611(4)    0.25000     0.3625(11)  0.013(4)    1.00000    Uiso O-2 
 O3   0.217(3)    0.5766(13)  0.188(3)    0.013(4)    1.00000    Uiso O-2 
 
#=============================================================================
data_BiPO4-III_SbPO4_Type_673K
#=============================================================================
_chemical_name_common             BiPO4-SbPO4_type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)


_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.89116(12)
_cell_length_b                       7.09346(18)
_cell_length_c                       4.72276(12)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.915(2)
_cell_angle_gamma                    90.00000
_cell_volume                         162.985(7)
_cell_formula_units_Z                2
_cell_measurement_temperature        673

 
_pd_proc_ls_prof_R_factor               14.0206
_pd_proc_ls_prof_wR_factor              19.4265
_pd_proc_ls_prof_wR_expected            15.7764
 
 
_pd_proc_ls_prof_chi2                 1.5162
 
_refine_ls_R_I_factor                 5.4751
_refine_ls_number_reflns                   232
_refine_ls_number_parameters                18
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1458(4)   0.25000     0.1662(4)   0.0072(7)   1.00000    Uiso Bi+3
 P1   0.3717(9)   0.75000     0.3090(9)   0.00402     1.00000    Uiso Si+4
 O1   0.6714(17)  0.75000     0.231(4)    0.012(4)    1.00000    Uiso O-2 
 O2   0.611(4)    0.25000     0.3626(11)  0.012(4)    1.00000    Uiso O-2 
 O3   0.218(3)    0.5766(13)  0.191(3)    0.012(4)    1.00000    Uiso O-2 
 

#=============================================================================
data_BiPO4-III_SbPO4_Type_773K
#=============================================================================
_chemical_name_common             BiPO4-SbPO4_type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.89361(12)
_cell_length_b                       7.10113(18)
_cell_length_c                       4.72904(12)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.792(2)
_cell_angle_gamma                    90.00000
_cell_volume                         163.496(7)
_cell_formula_units_Z                2
_cell_measurement_temperature        773
 
 
_pd_proc_ls_prof_R_factor               13.8863
_pd_proc_ls_prof_wR_factor              19.4926
_pd_proc_ls_prof_wR_expected            15.7879
 
_pd_proc_ls_prof_chi2                 1.5244

_refine_ls_R_I_factor                 5.6532
_refine_ls_number_reflns                   232
_refine_ls_number_parameters                18

 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1477(4)   0.25000     0.1658(4)   0.0091(7)   1.00000    Uiso Bi+3
 P1   0.3699(9)   0.75000     0.3094(9)   0.00402     1.00000    Uiso Si+4
 O1   0.6710(17)  0.75000     0.235(5)    0.021(4)    1.00000    Uiso O-2 
 O2   0.609(5)    0.25000     0.3626(11)  0.021(4)    1.00000    Uiso O-2 
 O3   0.212(3)    0.5798(14)  0.186(3)    0.021(4)    1.00000    Uiso O-2 
 
#=============================================================================
data_BiPO4-III_SbPO4_Type_873K
#=============================================================================
_chemical_name_common             BiPO4-SbPO4_type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.89591(12)
_cell_length_b                       7.10897(18)
_cell_length_c                       4.73601(12)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.662(2)
_cell_angle_gamma                    90.00000
_cell_volume                         164.032(7)
_cell_formula_units_Z                2
_cell_measurement_temperature        873

_pd_proc_ls_prof_R_factor               13.9542
_pd_proc_ls_prof_wR_factor              19.6340
_pd_proc_ls_prof_wR_expected            15.8000
 
 
_pd_proc_ls_prof_chi2                 1.5442

_refine_ls_R_I_factor                 5.4314
_refine_ls_number_reflns                   233
_refine_ls_number_parameters                18
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1484(5)   0.25000     0.1653(4)   0.0118(8)   1.00000    Uiso Bi+3
 P1   0.3696(9)   0.75000     0.3094(9)   0.00402     1.00000    Uiso Si+4
 O1   0.6713(18)  0.75000     0.236(5)    0.027(5)    1.00000    Uiso O-2 
 O2   0.611(5)    0.25000     0.3630(11)  0.027(5)    1.00000    Uiso O-2 
 O3   0.211(3)    0.5782(14)  0.193(3)    0.027(5)    1.00000    Uiso O-2 
 
#=============================================================================
data_BiPO4-III_SbPO4_Type_973K 
#=============================================================================
_chemical_name_common             BiPO4-SbPO4_type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)

_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.89798(12)
_cell_length_b                       7.11687(19)
_cell_length_c                       4.74340(12)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.510(2)
_cell_angle_gamma                    90.00000
_cell_volume                         164.583(7)
_cell_formula_units_Z                2
_cell_measurement_temperature        973

 
_pd_proc_ls_prof_R_factor               14.1410
_pd_proc_ls_prof_wR_factor              19.5994
_pd_proc_ls_prof_wR_expected            15.7961
 
 
_pd_proc_ls_prof_chi2                 1.5395
 
_refine_ls_R_I_factor                 5.9822
_refine_ls_number_reflns                   234
_refine_ls_number_parameters                18
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1491(5)   0.25000     0.1652(5)   0.0158(8)   1.00000    Uiso Bi+3
 P1   0.3691(9)   0.75000     0.3081(9)   0.00402     1.00000    Uiso Si+4
 O1   0.6717(17)  0.75000     0.238(5)    0.025(5)    1.00000    Uiso O-2 
 O2   0.617(5)    0.25000     0.3647(11)  0.025(5)    1.00000    Uiso O-2 
 O3   0.212(3)    0.5782(14)  0.194(3)    0.025(5)    1.00000    Uiso O-2 
 
#=============================================================================
data_BiPO4-III_SbPO4_Type_1073K
#=============================================================================
_chemical_name_common             BiPO4-SbPO4_type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.89969(12)
_cell_length_b                       7.12523(19)
_cell_length_c                       4.75195(12)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.342(2)
_cell_angle_gamma                    90.00000
_cell_volume                         165.177(7)
_cell_formula_units_Z                2
_cell_measurement_temperature       1073
 
_pd_proc_ls_prof_R_factor               14.9522
_pd_proc_ls_prof_wR_factor              20.2704
_pd_proc_ls_prof_wR_expected            15.8668
 
 
_pd_proc_ls_prof_chi2                 1.6321
 
_refine_ls_R_I_factor                 6.5178
_refine_ls_number_reflns                   235
_refine_ls_number_parameters                19
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1495(5)   0.25000     0.1645(5)   0.0203(9)   1.00000    Uiso Bi+3
 P1   0.3689(9)   0.75000     0.3082(9)   0.003(4)    1.00000    Uiso Si+4
 O1   0.6699(19)  0.75000     0.234(5)    0.039(5)    1.00000    Uiso O-2 
 O2   0.619(5)    0.25000     0.3656(11)  0.039(5)    1.00000    Uiso O-2 
 O3   0.204(3)    0.5812(16)  0.195(4)    0.039(5)    1.00000    Uiso O-2 
 
#=============================================================================
data_BiPO4-III_SbPO4_Type_1173K 
#=============================================================================
_chemical_name_common             BiPO4-SbPO4_type
_chemical_formula_moiety          BiPO4
_chemical_formula_structural      Bi(PO4)

_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'P 21/m'
_symmetry_space_group_name_Hall      '-P 2yb'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z'
'-x,-y,-z'
'x,-y+1/2,z'
 
_cell_length_a                       4.90152(12)
_cell_length_b                       7.13456(19)
_cell_length_c                       4.76178(12)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     95.146(2)
_cell_angle_gamma                    90.00000
_cell_volume                         165.849(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        1173
 
_pd_proc_ls_prof_R_factor               16.2555
_pd_proc_ls_prof_wR_factor              22.0940
_pd_proc_ls_prof_wR_expected            16.5657
 
 
_pd_proc_ls_prof_chi2                 1.7788
 
_refine_ls_R_I_factor                 7.1672
_refine_ls_number_reflns                   235
_refine_ls_number_parameters                19
 
#=============================================================================
 
# 1. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Bi1   0.1496(6)   0.25000     0.1648(6)   0.0242(10)  1.00000    Uiso Bi+3
 P1   0.3683(9)   0.75000     0.3086(10)  0.004(5)    1.00000    Uiso Si+4
 O1   0.670(2)    0.75000     0.235(6)    0.055(7)    1.00000    Uiso O-2 
 O2   0.622(7)    0.25000     0.3653(11)  0.055(7)    1.00000    Uiso O-2 
 O3   0.202(4)    0.5814(19)  0.199(4)    0.055(7)    1.00000    Uiso O-2 
 

#=============================================================================
 
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