#------------------------------------------------------------------------------
#$Date: 2018-01-06 04:26:48 +0200 (Sat, 06 Jan 2018) $
#$Revision: 204875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/83/1548344.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_1548344
loop_
_publ_author_name
'Suehiro, Takayuki'
'Tansho, Masataka'
'Shimizu, Tadashi'
_publ_section_title
;
 Quaternary Wurtzitic Nitrides in the System ZnGeN2--GaN: Powder
 Synthesis, Characterization, and Potentiality as a Photocatalyst
;
_journal_issue                   49
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              27590
_journal_paper_doi               10.1021/acs.jpcc.7b09135
_journal_volume                  121
_journal_year                    2017
_chemical_formula_sum            'Ga0.3333 Ge0.3333 N Zn0.3333'
_chemical_formula_weight         83.247
_chemical_name_systematic        ' ?'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.19186(2)
_cell_length_b                   3.19186(2)
_cell_length_c                   5.18498(4)
_cell_measurement_temperature    299(2)
_cell_volume                     45.7473(5)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540590
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    6.0434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             75.99
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0200
_pd_meas_2theta_range_max        130.0000
_pd_meas_2theta_range_min        10.0000
_pd_meas_number_of_points        6001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0200
_pd_proc_2theta_range_max        130.0000
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.06424
_pd_proc_ls_prof_wR_expected     0.07897
_pd_proc_ls_prof_wR_factor       0.09273
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.1743
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01336
_refine_ls_R_Fsqd_factor         0.01207
_refine_ls_R_I_factor            0.02370
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/yi
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jp7b09135_si_001.cif
_cod_data_source_block           single_phase
_cod_depositor_comments          'Adding full bibliography for 1548344.cif.'
_cod_original_cell_volume        45.7472(6)
_cod_database_code               1548344
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,z+1/2
5 y,-x+y,z+1/2
6 x-y,x,z+1/2
7 -y,-x,z
8 -x+y,y,z
9 x,x-y,z
10 y,x,z+1/2
11 x-y,-y,z+1/2
12 -x,-x+y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Zn 0.3333 0.6667 0 0.3333 2 b Uiso 0.00492(13) Zn
Ge 0.3333 0.6667 0 0.3333 2 b Uiso 0.00492(13) Ge
Ga 0.3333 0.6667 0 0.3333 2 b Uiso 0.00492(13) Ga
N 0.3333 0.6667 0.3823(6) 1 2 b Uiso 0.0068(8) N
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn2+ -1.5491 0.6778 'International Tables for Crystallography, Vol. C'
Ge Ge4+ -1.0885 0.8855 'International Tables for Crystallography, Vol. C'
Ga Ga3+ -1.2846 0.7763 'International Tables for Crystallography, Vol. C'
N N 0.0311 0.0180 'International Tables for Crystallography, Vol. C'
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_3
Ga N Zn 0 1_555 1_555
Ga N Ge 0 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N 1.9414(9) 4_664
Zn N 1.9414(9) 4_564
Zn N 1.9414(9) 4_674
Zn N 1.982(3) 1_555
Ge N 1.9414(9) 4_664
Ge N 1.9414(9) 4_564
Ge N 1.9414(9) 4_674
Ge N 1.982(3) 1_555
Ga N 1.9414(9) 4_664
Ga N 1.9414(9) 4_564
Ga N 1.9414(9) 4_674
Ga N 1.982(3) 1_555
N Zn 1.9414(9) 4_665
N Ge 1.9414(9) 4_665
N Ga 1.9414(9) 4_665
N Zn 1.9414(9) 4_565
N Ge 1.9414(9) 4_565
N Ga 1.9414(9) 4_565
N Zn 1.9414(9) 4_675
N Ge 1.9414(9) 4_675
N Ga 1.9414(9) 4_675
N Zn 1.982(3) 1_555
N Ge 1.982(3) 1_555
N Ga 1.982(3) 1_555
