#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:16:31 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1210 $
#$URL: svn://localhost/testcod/cif/7/70/00/7700037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7700037
loop_
_publ_author_name
'Achary, S. N.'
'Errandonea, D.'
'Mu\~noz, A.'
'Rodr\'iguez-Hern\'andez, P.'
'Manj\'on, F. J.'
'Krishna, P. S. R.'
'Patwe, S. J.'
'Grover, V.'
'Tyagi, A. K.'
_publ_section_title
;
 Experimental and theoretical investigations on the polymorphism and
 metastability of BiPO4
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              14999
_journal_paper_doi               10.1039/c3dt51823j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'Bi O4 P'
_chemical_formula_weight         303.95
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2012-07-14T22:02
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-07-14T22:02  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.303(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.88074(21)
_cell_length_b                   7.06743(30)
_cell_length_c                   4.70228(20)
_cell_volume                     161.221(12)
_pd_phase_name
'from F:/BiPO4/BiPO4-RT/ND/HT/11/60522-BiPO4-SG-11.cif'
_cod_data_source_file            c3dt51823j.cif
_cod_data_source_block           BIPO4_300K_SbPO4_type
_cod_original_cell_volume        161.221(10)
_cod_database_code               7700037
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z
-1 -x,-y,-z
-2 +x,-y+1/2,+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Bi1 0.0129(13) 0.0 0.0003(9) 0.0022(13) 0.0 0.0110(11)
P1 0.0051(16) 0.0 -0.0018(13) 0.0064(15) 0.0 0.0001(17)
O1 0.0014(14) 0.0 -0.0011(13) 0.0262(17) 0.0 0.0092(19)
O2 0.0059(16) 0.0 0.0042(15) 0.0228(19) 0.0 0.0132(19)
O3 0.0134(12) 0.0012(9) -0.0037(9) 0.0101(12) -0.0050(10) 0.0124(11)
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Bi Bi1 0.1424(4) 0.25 0.1671(5) 1.0 Uani 0.00875 2
P P1 0.3733(7) 0.75 0.3027(7) 1.0 Uani 0.00403 2
O O1 0.6761(5) 0.75 0.2291(7) 1.0 Uani 0.01239 2
O O2 0.6013(6) 0.25 0.3655(6) 1.0 Uani 0.01373 2
O O3 0.2102(4) 0.5802(4) 0.1750(5) 1.0 Uani 0.01231 4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Bi1 O2 82.95(12) 2_645 . 1_555 N
O1 Bi1 O3 86.73(8) 2_645 . 1_555 N
O1 Bi1 O3 76.39(10) 2_645 . 2_545 N
O1 Bi1 O3 76.39(10) 2_645 . -1_565 N
O1 Bi1 O3 86.73(8) 2_645 . -2_565 N
O2 Bi1 O3 82.33(7) 1_555 . 1_555 N
O2 Bi1 O3 144.35(8) 1_555 . 2_545 N
O2 Bi1 O3 144.35(8) 1_555 . -1_565 N
O2 Bi1 O3 82.33(7) 1_555 . -2_565 N
O3 Bi1 O3 124.41(11) 1_555 . 2_545 N
O3 Bi1 O3 67.93(9) 1_555 . -1_565 N
O3 Bi1 O3 163.95(14) 1_555 . -2_565 N
O3 Bi1 O3 56.73(13) 2_545 . -1_565 N
O3 Bi1 O3 67.93(9) 2_545 . -2_565 N
O3 Bi1 O3 124.41(11) -1_565 . -2_565 N
O1 P1 O2 104.54(23) 1_555 . 2_656 N
O1 P1 O3 112.32(17) 1_555 . 1_555 N
O1 P1 O3 112.32(17) 1_555 . -2_575 N
O2 P1 O3 112.11(16) 2_656 . 1_555 N
O2 P1 O3 112.11(16) 2_656 . -2_575 N
O3 P1 O3 103.68(27) 1_555 . -2_575 N
Bi1 O1 P1 133.28(22) 2_655 . 1_555 N
Bi1 O2 P1 111.70(19) 1_555 . 2_646 N
Bi1 O3 Bi1 112.07(9) 1_555 . 2_555 N
Bi1 O3 P1 148.32(18) 1_555 . 1_555 N
Bi1 O3 P1 99.58(17) 2_555 . 1_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 P1 3.161(4) . 2_545 N
Bi1 P1 3.242(4) . 2_646 N
Bi1 O1 2.149(4) . 2_645 N
Bi1 O1 2.880(4) . 2_646 N
Bi1 O2 2.8955(34) . 1_455 N
Bi1 O2 2.3302(32) . 1_555 N
Bi1 O3 2.3566(27) . 1_555 N
Bi1 O3 2.5261(26) . 2_545 N
Bi1 O3 2.5261(26) . -1_565 N
Bi1 O3 2.3566(27) . -2_555 N
P1 Bi1 3.161(4) . 2_555 N
P1 Bi1 3.242(4) . 2_656 N
P1 O1 1.555(4) . 1_555 N
P1 O2 1.551(4) . 2_656 N
P1 O3 1.5264(31) . 1_555 N
P1 O3 1.5264(31) . -2_565 N
O1 Bi1 2.149(4) . 2_655 N
O1 Bi1 2.880(4) . 2_656 N
O1 P1 1.555(4) . 1_555 N
O2 Bi1 2.3302(32) . 1_555 N
O2 Bi1 2.8955(34) . 1_655 N
O2 P1 1.551(4) . 2_646 N
O3 Bi1 2.3566(27) . 1_555 N
O3 Bi1 2.5261(26) . 2_555 N
O3 P1 1.5264(31) . 1_555 N