JSmol

CIF file

#(C) 2015 by Fachinformationszentrum Karlsruhe.  All rights reserved.
data_31865-ICSD
_database_code_ICSD 31865
_audit_creation_date 1980-01-01
_audit_update_record 2012-08-01
_chemical_name_systematic 'Calcium titanate - idealized'
_chemical_formula_structural 'Ca (Ti O3)'
_chemical_formula_sum 'Ca1 O3 Ti1'
_chemical_name_structure_type Perovskite-CaTiO3
_exptl_crystal_density_diffrn 4.13
_publ_section_title
'Die Kristallstruktur von Perowskit und verwandter Verbindungen'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Norsk Geologisk Tidsskrift' 1925 8 201 219 NOGTAO
loop_
_publ_author_name
'Barth, T.'
_cell_length_a 3.795
_cell_length_b 3.795
_cell_length_c 3.795
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 54.66
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'P m -3 m'
_symmetry_Int_Tables_number 221
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2
Ti4+ 4
O2- -2
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
Ca1 Ca2+ 1 b 0.5 0.5 0.5 . 1. 0
Ti1 Ti4+ 1 a 0 0 0 . 1. 0
O1 O2- 3 d 0.5 0 0 . 1. 0
#End of TTdata_31865-ICSD