Skip to content

Commit

Permalink
Add files via upload
Browse files Browse the repository at this point in the history
  • Loading branch information
AndySAnker authored Sep 18, 2023
1 parent 4e5b9ec commit 3b6233a
Showing 1 changed file with 88 additions and 0 deletions.
88 changes: 88 additions & 0 deletions data/ICSD_CollCode1504.cif
Original file line number Diff line number Diff line change
@@ -0,0 +1,88 @@

#(C) 2023 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_1504-ICSD
_database_code_ICSD 1504
_audit_creation_date 1980-01-01
_audit_update_record 2006-04-01
_chemical_name_common 'Vanadium(IV) oxide - Al-doped'
_chemical_formula_structural 'V O2'
_chemical_formula_sum 'O2 V1'
_chemical_name_structure_type Rutile#TiO2
_exptl_crystal_density_diffrn 4.65
_diffrn_ambient_temperature 373.
_citation_title
'Structural aspects of the metal-insulator transitions in V0.985 Al0.015 O2'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 1977 22 423 438 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'Ghedira, M.'
primary 'Vincent, H.'
primary 'Marezio, M.'
primary 'Launay, J.C.'
_cell_length_a 4.5546(1)
_cell_length_b 4.5546(1)
_cell_length_c 2.8528(1)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 59.18
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'P 42/m n m'
_space_group_IT_number 136
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-y+1/2, x+1/2, -z+1/2'
2 'y+1/2, -x+1/2, -z+1/2'
3 'y, x, -z'
4 '-y, -x, -z'
5 'y+1/2, -x+1/2, z+1/2'
6 '-y+1/2, x+1/2, z+1/2'
7 '-y, -x, z'
8 'y, x, z'
9 'x+1/2, -y+1/2, -z+1/2'
10 '-x+1/2, y+1/2, -z+1/2'
11 'x, y, -z'
12 '-x, -y, -z'
13 '-x+1/2, y+1/2, z+1/2'
14 'x+1/2, -y+1/2, z+1/2'
15 '-x, -y, z'
16 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 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
V1 V4+ 2 a 0 0 0 . 1.
O1 O2- 4 f 0.3001(4) 0.3001(4) 0 . 1.
loop_
_atom_site_aniso_label
_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
V1 V4+ 0.0093(4) 0.0093(4) 0.0066(2) 0.0011(3) 0 0
O1 O2- 0.0087(6) 0.0087(6) 0.0057(4) -.0027(5) 0 0
#End of TTdata_1504-ICSD

0 comments on commit 3b6233a

Please sign in to comment.