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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/13/4121376.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_4121376
loop_
_publ_author_name
'Bingfei Cao'
'Gabriel M. Veith'
'Joerg C. Neuefeind'
'Radoslav R. Adzic'
'Peter G. Khalifah'
_publ_section_title
;
 Mixed Close-Packed Cobalt Molybdenum Nitrides as Non-noble Metal
 Electrocatalysts for the Hydrogen Evolution Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19186
_journal_page_last               19192
_journal_paper_doi               10.1021/ja4081056
_journal_volume                  135
_journal_year                    2013
_chemical_formula_structural     Co0.6Mo1.4N2
_chemical_formula_sum            'Co0.6 Mo1.4 N2'
_chemical_formula_weight         197.7
_chemical_name_structure_type    Li0.67NbS2,hP8,194
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   2.85176
_cell_length_b                   2.85176
_cell_length_c                   10.98618
_cell_measurement_radiation      'Neutron, TOF'
_cell_volume                     77.375
_computing_structure_refinement  TOPAS
_computing_structure_solution    'starting values from the literature'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'automatic diffractometer'
_diffrn_measurement_device_type  NOMAD
_diffrn_radiation_type           'Neutron, TOF'
_diffrn_reflns_theta_max         154
_diffrn_reflns_theta_min         31
_refine_ls_R_factor_all          4.975
_refine_ls_wR_factor_all         5.935
_cod_data_source_file            ja4081056_si_002.cif
_cod_data_source_block           130804
_cod_original_cell_volume        77.37547
_cod_original_formula_sum        Co0.6Mo1.4N2
_cod_database_code               4121376
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, -z'
2 '-x, -x+y, z+1/2'
3 '-x, -y, -z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, -z+1/2'
6 '-x+y, -x, z'
7 '-x+y, y, -z+1/2'
8 '-x+y, y, z'
9 '-y, -x, -z+1/2'
10 '-y, -x, z'
11 '-y, x-y, -z+1/2'
12 '-y, x-y, z'
13 'y, -x+y, -z'
14 'y, -x+y, z+1/2'
15 'y, x, -z'
16 'y, x, z+1/2'
17 'x-y, -y, -z'
18 'x-y, -y, z+1/2'
19 'x-y, x, -z'
20 'x-y, x, z+1/2'
21 'x, y, -z+1/2'
22 'x, y, z'
23 'x, x-y, -z+1/2'
24 'x, x-y, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N 0.00100(32) 0.00100(32) 0.03148(66) 0.00050(16) 0 0
Mo1 0.0068(5) 0.0068(5) 0.0068(5) 0 0 0
Co 0.0068(5) 0.0068(5) 0.0068(5) 0 0 0
Mo2 0.0068(5) 0.0068(5) 0.0068(5) 0 0 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N N f 4 0.3333333 0.6666667 0.12689(23) 1
Mo1 Mo b 2 0 0 0.25 1
Co Co a 2 0 0 0 0.6
Mo2 Mo a 2 0 0 0 0.4
loop_
_atom_type_symbol
_atom_type_oxidation_number
N 0
Mo 0
Co 0
