# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SB2O3_NEW_P1_V1_ATOM_phase_1
_audit_block_doi                 10.25505/fiz.icsd.cc26m0tp
_database_code_depnum_ccdc_archive 'CCDC 2044072'
loop_
_audit_author_name
_audit_author_address
'Juan Angel Sans '
;Universitat Politecnica de Valencia
Spain
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_publcif_datablock.id            {74ad9312-b2e1-4ef3-9d8f-0323fd15b125}
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4246
_diffrn_measurement_device_type  ALBA
_diffrn_ambient_temperature      298

_pd_block_id                     
2014-07-30T12:08|SB2O3_NEW_P1_V1_ATOM_phase1|Sb2O3_new_P1||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2014-07-30T12:08|SB2O3_NEW_P1_V1_ATOM_H_01|Sb2O3_new_P1|ALBA

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         Sb2O3
_chemical_formula_structural     Sb4O6
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        mineral # for minerals and
# natural products
_symmetry_space_group_name_Hall  -P2ab2ac

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/Users/Juan Angel/Desktop/XRD-Sb2O3/00-Simulaciones_Teorica'
_cell_length_a                   4.9147(7)
_cell_length_b                   12.4749(16)
_cell_length_c                   5.4122(8)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     331.83(5)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'O3 Sb2'
_chemical_formula_weight         291.50
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

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_
_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
