#------------------------------------------------------------------------------
#$Date: 2010-01-20 10:24:45 +0200 (Wed, 20 Jan 2010) $
#$Revision: 950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009881.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009881
loop_
_publ_author_name
'Marezio M'
'Remeika J P'
_publ_section_title
;
 Polymorphism of LiMO2 compounds and high-pressure single-crystal synthetis 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_volume                  44
_journal_year                    1966
_chemical_formula_sum            'B Li O2'
_chemical_name_mineral           LiBO2
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.1961
_cell_length_b                   4.1961
_cell_length_c                   6.5112
_cell_volume                     114.644
_exptl_crystal_pressure_history  'synthesized at 15 kbar'
_exptl_crystal_thermal_history   'synthesized at 15 kbar and 950 C'
_[local]_cod_chemical_formula_sum_orig 'Li B O2'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-z
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
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