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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009881.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_9009881
loop_
_publ_author_name
'Marezio, M.'
'Remeika, J. P.'
_publ_section_title
;Polymorphism of LiMO2 compounds and high-pressure single-crystal synthesis of
 LiBO2 Note: this is the gamma phase, synthesized at 15 kbar and 950 C
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              3348
_journal_page_last               3353
_journal_paper_doi               10.1063/1.1727236
_journal_volume                  44
_journal_year                    1966
_chemical_formula_structural     LiBO2
_chemical_formula_sum            'B Li O2'
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1961
_cell_length_b                   4.1961
_cell_length_c                   6.5112
_cell_volume                     114.644
_database_code_amcsd             0012985
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_pressure_history  'synthesized at 15 kbar'
_exptl_crystal_thermal_history   'synthesized at 15 kbar and 950 C'
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item and updating the space group
 information.

 Antanas Vaitkus,
 2018-01-15
;
_cod_original_formula_sum        'Li B O2'
_cod_database_code               9009881
_amcsd_formula_title             LiBO2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2+z
3 1/2-y,-x,3/4+z
4 -y,1/2-x,1/4+z
5 y,-x,-z
6 1/2+y,1/2-x,1/2-z
7 -x,1/2+y,1/4-z
8 1/2-x,+y,3/4-z
9 -x,-y,z
10 1/2-x,1/2-y,1/2+z
11 1/2+y,x,3/4+z
12 +y,1/2+x,1/4+z
13 -y,x,-z
14 1/2-y,1/2+x,1/2-z
15 x,1/2-y,1/4-z
16 1/2+x,-y,3/4-z
loop_
_atom_site_aniso_label
_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
Li 0.01017 0.01017 0.02255 0.00000 0.00000 0.00000
B 0.00348 0.00348 0.00322 0.00000 0.00000 0.00000
O 0.00348 0.00384 0.00558 0.00000 0.00000 -0.00042
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li 0.00000 0.00000 0.50000
B 0.00000 0.00000 0.00000
O 0.15740 0.25000 0.12500