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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/26/9012686.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012686
loop_
_publ_author_name
'Stephenson, N. C.'
'Roth, R. S.'
_publ_section_title
;
 The crystal structure of the high temperature form of Ta2O2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              145
_journal_page_last               153
_journal_paper_doi               10.1016/0022-4596(71)90018-1
_journal_volume                  3
_journal_year                    1971
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O7.5 Sc0.06 Ta2.94'
_chemical_name_mineral           Tantite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.810
_cell_length_b                   3.810
_cell_length_c                   35.764
_cell_formula_units_Z            4
_cell_volume                     519.154
_database_code_amcsd             0013292
_exptl_crystal_density_diffrn    8.376
_cod_original_sg_symbol_H-M      'I 2'
_cod_original_formula_sum        '(Ta2.94 Sc.06) O7.5'
_cod_database_code               9012686
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
TaM1 0.00500 -0.00597 0.04568 0.98000 ?
ScM1 0.00500 -0.00597 0.04568 0.02000 ?
TaM2 -0.00220 0.49419 0.12514 0.98000 ?
ScM2 -0.00220 0.49419 0.12514 0.02000 ?
TaM3 0.48130 0.49882 0.20453 0.98000 ?
ScM3 0.48130 0.49882 0.20453 0.02000 ?
O1 0.93300 0.50100 0.18090 1.00000 0.00317
O2 0.96900 0.48800 0.07120 1.00000 0.00975
O3 0.42900 0.49200 0.13830 1.00000 0.00114
O4 0.54400 -0.00700 0.05260 1.00000 0.00494
O5 0.45800 -0.00600 0.19640 1.00000 0.02748
O6 0.14600 0.48700 0.24200 1.00000 0.01798
O7 0.13600 0.25000 0.00000 0.50000 0.01279
O8 0.00500 0.99600 0.11220 1.00000 0.01760
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013292
