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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ 感谢参与,应助指数 +1 cyj200511: 金币+50, ★有帮助 2020-02-11 11:00:33
B27就是Pnma,一般来说abc有个大小的默认设计关系,具体是啥我就不清楚了,标准的cif文件如下(粘贴txt把后缀名修改为cif即可):
#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_24701-ICSD
_database_code_ICSD 24701
_audit_creation_date 1980-01-01
_chemical_name_systematic 'Titanium boride (1/1)'
_chemical_formula_structural 'Ti B'
_chemical_formula_sum 'B1 Ti1'
_chemical_name_structure_type FeB
_exptl_crystal_density_diffrn 4.57
_publ_section_title 'The Crystal Structure of Ti B'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica' 1954 7 77 81 ACCRA9
loop_
_publ_author_name
'Decker, B.F.'
'Kasper, J.S.'
_cell_length_a 6.12(1)
_cell_length_b 3.06(1)
_cell_length_c 4.56(1)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 85.4
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0+ 0
B0+ 0
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
Ti1 Ti0+ 4 c 0.177 0.25 0.123 . 1. 0
B1 B0+ 4 c 0.029 0.25 0.603 . 1. 0
#End of TTdata_24701-ICSD |
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