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#$Date: 2020-07-30 10:49:49 +0300 (Thu, 30 Jul 2020) $
#$Revision: 254669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/27/4002789.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_4002789
loop_
_publ_author_name
'Wang, Zhenbin'
'Chu, Iek-Heng'
'Zhou, Fei'
'Ong, Shyue Ping'
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     BaYSi4N7
_chemical_formula_sum            'Ba2 N14 Si8 Y2'
_space_group_IT_number           186
_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                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                120.00000000
_cell_formula_units_Z            2
_cell_length_a                   6.10545377
_cell_length_b                   6.10545377
_cell_length_c                   9.94432100
_cell_volume                     321.027
_cod_data_source_file            38.cif
_cod_data_source_block           BaYSi4N7
_cod_original_cell_volume        321.027074246
_cod_original_sg_symbol_H-M      P6_3mc
_cod_original_formula_sum        'Ba2 Y2 Si8 N14'
_cod_database_code               4002789
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_aniso_type_symbol
_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
Ba 0 0 0 0 0 0
N 0 0 0 0 0 0
Si 0 0 0 0 0 0
Y 0 0 0 0 0 0
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba1 2 0.333333 0.666667 0.137094 1
Y Y2 2 0.333333 0.666667 0.763757 1
Si Si3 6 0.174388 0.348776 0.453928 1
Si Si4 2 0.000000 0.000000 0.185166 1
N N5 6 0.024942 0.512471 0.401467 1
N N6 6 0.152552 0.305104 0.625870 1
N N7 2 0.000000 0.000000 0.376288 1
_cod_struct_determination_method theoretical
