#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/59/9015967.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_9015967
loop_
_publ_author_name
'Jahn, S.'
'Wunder, B.'
'Koch-Muller M'
'Tarrieu, L.'
'Pohle, M.'
'Watenphul, A.'
'Taran, M. N.'
_publ_section_title
;
 Pressure-induced hydrogen bond symmetrisation in guyanaite, B-CrOOH:
 evidence from spectroscopy and ab initio simulations
 Sample: Run LT9
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              839
_journal_page_last               850
_journal_paper_doi               10.1127/0935-1221/2012/0024-2228
_journal_volume                  24
_journal_year                    2012
_chemical_compound_source
'synthetic at 4.0 GPa and 600 deg C for 24 hours'
_chemical_formula_sum            'Cr H2 O2'
_chemical_name_mineral           Guyanaite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.8623
_cell_length_b                   4.2972
_cell_length_c                   2.9567
_cell_formula_units_Z            2
_cell_volume                     61.778
_database_code_amcsd             0019392
_exptl_crystal_density_diffrn    4.624
_cod_original_formula_sum        'Cr O2 H2'
_cod_database_code               9015967
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr 0.00000 0.00000 0.00000
O 0.34900 0.23500 0.00000
H 0.51800 0.01500 0.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019392
