JSmol

CIF file

#(C) 2022 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_44391-ICSD
_database_code_ICSD 44391
_audit_creation_date 2000-12-16
_audit_update_record 2006-04-01
_chemical_name_common 'Titanium - beta, HT'
_chemical_formula_structural Ti
_chemical_formula_sum Ti1
_chemical_name_structure_type bcc#W
_exptl_crystal_density_diffrn 4.38
_diffrn_ambient_temperature 1181.
_citation_title

;
The measurement of the lattice dimensions and Debye temperatures of titanium
and silver by X-ray methods
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Proceedings of the Physical Society, London' 1959 74 609 615 PPSOAU
loop_
_citation_author_citation_id
_citation_author_name
primary 'Spreadborough, J.'
primary 'Christian, J.W.'
_cell_length_a 3.3111
_cell_length_b 3.3111
_cell_length_c 3.3111
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 36.3
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'I m -3 m'
_space_group_IT_number 229
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'z, y, -x'
2 'y, x, -z'
3 'x, z, -y'
4 'z, x, -y'
5 'y, z, -x'
6 'x, y, -z'
7 'z, -y, x'
8 'y, -x, z'
9 'x, -z, y'
10 'z, -x, y'
11 'y, -z, x'
12 'x, -y, z'
13 '-z, y, x'
14 '-y, x, z'
15 '-x, z, y'
16 '-z, x, y'
17 '-y, z, x'
18 '-x, y, z'
19 '-z, -y, -x'
20 '-y, -x, -z'
21 '-x, -z, -y'
22 '-z, -x, -y'
23 '-y, -z, -x'
24 '-x, -y, -z'
25 '-z, -y, x'
26 '-y, -x, z'
27 '-x, -z, y'
28 '-z, -x, y'
29 '-y, -z, x'
30 '-x, -y, z'
31 '-z, y, -x'
32 '-y, x, -z'
33 '-x, z, -y'
34 '-z, x, -y'
35 '-y, z, -x'
36 '-x, y, -z'
37 'z, -y, -x'
38 'y, -x, -z'
39 'x, -z, -y'
40 'z, -x, -y'
41 'y, -z, -x'
42 'x, -y, -z'
43 'z, y, x'
44 'y, x, z'
45 'x, z, y'
46 'z, x, y'
47 'y, z, x'
48 'x, y, z'
49 'z+1/2, y+1/2, -x+1/2'
50 'y+1/2, x+1/2, -z+1/2'
51 'x+1/2, z+1/2, -y+1/2'
52 'z+1/2, x+1/2, -y+1/2'
53 'y+1/2, z+1/2, -x+1/2'
54 'x+1/2, y+1/2, -z+1/2'
55 'z+1/2, -y+1/2, x+1/2'
56 'y+1/2, -x+1/2, z+1/2'
57 'x+1/2, -z+1/2, y+1/2'
58 'z+1/2, -x+1/2, y+1/2'
59 'y+1/2, -z+1/2, x+1/2'
60 'x+1/2, -y+1/2, z+1/2'
61 '-z+1/2, y+1/2, x+1/2'
62 '-y+1/2, x+1/2, z+1/2'
63 '-x+1/2, z+1/2, y+1/2'
64 '-z+1/2, x+1/2, y+1/2'
65 '-y+1/2, z+1/2, x+1/2'
66 '-x+1/2, y+1/2, z+1/2'
67 '-z+1/2, -y+1/2, -x+1/2'
68 '-y+1/2, -x+1/2, -z+1/2'
69 '-x+1/2, -z+1/2, -y+1/2'
70 '-z+1/2, -x+1/2, -y+1/2'
71 '-y+1/2, -z+1/2, -x+1/2'
72 '-x+1/2, -y+1/2, -z+1/2'
73 '-z+1/2, -y+1/2, x+1/2'
74 '-y+1/2, -x+1/2, z+1/2'
75 '-x+1/2, -z+1/2, y+1/2'
76 '-z+1/2, -x+1/2, y+1/2'
77 '-y+1/2, -z+1/2, x+1/2'
78 '-x+1/2, -y+1/2, z+1/2'
79 '-z+1/2, y+1/2, -x+1/2'
80 '-y+1/2, x+1/2, -z+1/2'
81 '-x+1/2, z+1/2, -y+1/2'
82 '-z+1/2, x+1/2, -y+1/2'
83 '-y+1/2, z+1/2, -x+1/2'
84 '-x+1/2, y+1/2, -z+1/2'
85 'z+1/2, -y+1/2, -x+1/2'
86 'y+1/2, -x+1/2, -z+1/2'
87 'x+1/2, -z+1/2, -y+1/2'
88 'z+1/2, -x+1/2, -y+1/2'
89 'y+1/2, -z+1/2, -x+1/2'
90 'x+1/2, -y+1/2, -z+1/2'
91 'z+1/2, y+1/2, x+1/2'
92 'y+1/2, x+1/2, z+1/2'
93 'x+1/2, z+1/2, y+1/2'
94 'z+1/2, x+1/2, y+1/2'
95 'y+1/2, z+1/2, x+1/2'
96 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0+ 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
Ti1 Ti0+ 2 a 0 0 0 . 1.
#End of TTdata_44391-ICSD