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#$Date: 2025-07-01 13:50:55 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1138 $
#$URL: svn://crystallography.net/testcod/cif/7/70/00/7700012.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_7700012
loop_
_publ_author_name
'Sans, Juan Angel'
'Manjón, Francisco Javier'
'Pereira, André Luis de Jesus'
'Ruiz-Fuertes, Javier'
'Popescu, Catalin'
'Muñoz, Alfonso'
'Rodríguez-Hernández, Plácida'
'Pellicer-Porres, Julio'
'Cuenca-Gotor, Vanesa Paula'
'Contreras-García, Julia'
'Ibañez, Jordi'
'Monteseguro, Virginia'
_publ_section_title
;
 Unveiling the role of the lone electron pair in sesquioxides at high
 pressure: compressibility of β-Sb2O3
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              5493
_journal_page_last               5505
_journal_paper_doi               10.1039/D1DT00268F
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        mineral
_chemical_formula_moiety         Sb2O3
_chemical_formula_structural     Sb4O6
_chemical_formula_sum            'O3 Sb2'
_chemical_formula_weight         291.50
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_block_doi                 10.25505/fiz.icsd.cc26m0tp
_audit_update_record
;
2020-11-12 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.9147(7)
_cell_length_b                   12.4749(16)
_cell_length_c                   5.4122(8)
_cell_measurement_temperature    298
_cell_volume                     331.82(8)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  ALBA
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4246
_pd_block_id
2014-07-30T12:08|SB2O3_NEW_P1_V1_ATOM_phase1|Sb2O3_new_P1||
_pd_phase_name
'from C:/Users/Juan Angel/Desktop/XRD-Sb2O3/00-Simulaciones_Teorica'
_publcif_datablock.id            {74ad9312-b2e1-4ef3-9d8f-0323fd15b125}
_cod_data_source_file            d1dt00268f2.cif
_cod_data_source_block           SB2O3_NEW_P1_V1_ATOM_phase_1
_cod_original_cell_volume        331.83(5)
_cod_original_sg_symbol_Hall     -P2ab2ac
_cod_database_code               7700012
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y,+z+1/2
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y+1/2,+z
-1 -x,-y,-z
-2 +x+1/2,-y,-z+1/2
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y+1/2,-z
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
Sb Sb 0.0283(10) 0.1267(5) 0.1734(8) 1.0 Uiso 0.03984 8
O O 0.25 0.25 0.533(10) 1.0 Uiso 0.03984 4
O O 0.222(6) 0.0967(34) 0.820(7) 1.0 Uiso 0.03984 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
Sb 8.0
O 12.0
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
O Sb O 64.3(16) 2_554 . 1_554 n
O Sb O 87.0(17) 2_554 . 2_554 n
O Sb O 93.7(10) 1_554 . 2_554 n
Sb O Sb 136.1(29) 2_555 . 3_555 n
Sb O Sb 141.2(24) 1_556 . 2_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
Sb Sb 3.474(6) . 2_554 n
Sb Sb 3.474(6) . 2_555 n
Sb O 2.71(4) . 1_555 n
Sb O 2.032(20) . 2_554 n
Sb O 2.17(4) . 1_554 n
Sb O 1.51(4) . 2_554 n
O Sb 2.71(4) . 1_555 n
O Sb 2.032(20) . 2_555 n
O Sb 2.032(20) . 3_555 n
O Sb 2.71(4) . 4_555 n
O Sb 2.17(4) . 1_556 n
O Sb 1.51(4) . 2_555 n
loop_
_pd_block_diffractogram_id
2014-07-30T12:08|SB2O3_NEW_P1_V1_ATOM_H_01|Sb2O3_new_P1|ALBA
