# Electronic Supplementary Material (ESI) for Materials Advances.
# 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_CoWO4
_database_code_depnum_ccdc_archive 'CCDC 2087832'
loop_
_audit_author_name
_audit_author_address
'Enrico Bandiello'
;University of Valencia
Spain
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_chemical_name_common            CoWO4
_pd_phase_name                   'wolframite-type CoWO4'

_cell_length_a                   4.670(5)
_cell_length_b                   5.687(6)
_cell_length_c                   4.951(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.08(9)
_cell_angle_gamma                90.000
_cell_volume                     131.5(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_exptl_crystal_description       powder
_pd_proc_ls_prof_wR_factor       149
_diffrn_measurement_device_type  Bragg-Brentano
_chemical_formula_moiety         'Co O4 W'
_chemical_formula_sum            'Co O4 W'
_cell_formula_units_Z            2
_chemical_formula_weight         306.77
_pd_char_colour                  gray
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     1.5406
_cell_measurement_temperature    293
_refine_ls_number_parameters     6
_exptl_crystal_density_diffrn    7.748


loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O 0.2176(3) 0.1080(4) 0.9321(3) 1.00000 0.000
O2 O 0.2540(3) 0.3757(4) 0.3939(3) 1.00000 0.000
Co1 Co 0.50000 0.6712(8) 0.250000 1.00000 0.000
W1 W 0.00000 0.1773(4) 0.250000 1.00000 0.000

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O2 W1 1.785(3)
O2 Co1 2.157(5)
O1 W1 3.547(4)
O1 Co1 4.839(6)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

O1 Co1 O1 103.6998
Co1 O2 W1 135.6098
Co1 O2 Co1 94.8440
O2 Co1 O2 77.6612
O2 Co1 O2 85.1560
O2 Co1 O2 83.5941
Co1 O2 W1 135.6093






# end of cif
