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#$Date: 2021-01-01 02:08:44 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135458.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_4135458
loop_
_publ_author_name
'Altman, Alison B.'
'Tamerius, Alexandra D.'
'Koocher, Nathan Z.'
'Meng, Yue'
'Pickard, Chris J.'
'Walsh, James P. S.'
'Rondinelli, James M.'
'Jacobsen, Steven D.'
'Freedman, Danna E.'
_publ_section_title
;
 Computationally Directed Discovery of MoBi2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c09419
_journal_year                    2020
_chemical_formula_moiety         'Bi2 Mo'
_chemical_formula_structural     'Bi2 Mo'
_chemical_formula_sum            'Bi2 Mo'
_chemical_formula_weight         513.91
_chemical_name_mineral           MoBi2
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4155(13)
_cell_length_b                   6.4155(13)
_cell_length_c                   5.488(3)
_cell_measurement_pressure       358
_cell_measurement_temperature    295
_cell_volume                     225.88(14)
_computing_cell_refinement       'Topas 5'
_computing_data_reduction        'Dioptas 0.5.0'
_computing_structure_refinement  'Topas 5'
_diffrn_ambient_environment      'magnesium oxide'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'APS Beamline 16-ID-D'
_diffrn_radiation_wavelength     0.406626
_diffrn_source                   synchrotron
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_description       'polycrystalline grains'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.51
_pd_proc_ls_prof_wR_expected     4.76
_pd_proc_ls_prof_wR_factor       3.50
_refine_ls_goodness_of_fit_all   3.92
_refine_ls_R_factor_all          2.68
_cod_data_source_file            ja0c09419_si_002.cif
_cod_data_source_block           MoBi2
_cod_original_cell_volume        225.87(15)
_cod_original_sg_symbol_H-M      I4/mcm
_cod_database_code               4135458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z '
'-x, y, -z+1/2 '
'-x, y, z+1/2 '
'-y, -x, -z+1/2 '
'-y, -x, z+1/2 '
'-y, x, -z '
'-y, x, z '
'y, -x, -z '
'y, -x, z '
'y, x, -z+1/2 '
'y, x, z+1/2 '
'x, -y, -z+1/2 '
'x, -y, z+1/2 '
'x, y, -z '
'-x, -y, -z '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, -y+1/2, z+1/2 '
'-x+1/2, y+1/2, -z '
'-x+1/2, y+1/2, z '
'-y+1/2, -x+1/2, -z '
'-y+1/2, -x+1/2, z '
'-y+1/2, x+1/2, -z+1/2 '
'-y+1/2, x+1/2, z+1/2 '
'y+1/2, -x+1/2, -z+1/2 '
'y+1/2, -x+1/2, z+1/2 '
'y+1/2, x+1/2, -z '
'y+1/2, x+1/2, z '
'x+1/2, -y+1/2, -z '
'x+1/2, -y+1/2, z '
'x+1/2, y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Mo1 Mo 4 0 0 0.25 1 1
Bi1 Bi 8 0.1529(7) 0.6529(7) 0 1 1
