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【答案】应助回帖
感谢参与,应助指数 +1
通过下面的晶体信息数据算一算吧,不复杂的,比对下:
#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_109463-ICSD
_database_code_ICSD 109463
_audit_creation_date 2007-08-01
_chemical_name_systematic 'Indium nitride'
_chemical_formula_structural 'In N'
_chemical_formula_sum 'In1 N1'
_chemical_name_structure_type Wurtzite-ZnS(2H)
_exptl_crystal_density_diffrn 6.92
_cell_measurement_temperature 295.
_publ_section_title
'Rietveld refinement of indium nitride in the 105-295 K range'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Powder Diffraction' 2003 18 114 121 PODIE2
loop_
_publ_author_name
'Paszkowicz, W.'
'Cerny, R.'
'Krukowski, S.'
_cell_length_a 3.53774(18)
_cell_length_b 3.53774(18)
_cell_length_c 5.7037(4)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 61.82
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 63 m c'
_symmetry_Int_Tables_number 186
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, z+1/2'
2 'x-y, -y, z+1/2'
3 'y, x, z+1/2'
4 'x-y, x, z+1/2'
5 'y, -x+y, z+1/2'
6 '-x, -y, z+1/2'
7 'x, x-y, z'
8 '-x+y, y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3
N3- -3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
In1 In3+ 2 b 0.3333 0.6667 0 . 1. 0
N1 N3- 2 b 0.3333 0.6667 0.3769(13) . 1. 0
#End of TTdata_109463-ICSD |
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