data_9015340
_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 H O2'
_chemical_name_mineral           Guyanaite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P -2 2ac'
_symmetry_space_group_name_H-M   'P 21 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_volume                     61.778
_database_code_amcsd             0019391
_exptl_crystal_density_diffrn    4.570
_[local]_cod_chemical_formula_sum_orig 'Cr O2 H'
_cod_database_code               9015340
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,1/2+z
x,y,-z
1/2+x,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr 0.00000 0.25600 0.00000
O1 0.36400 0.46900 0.00000
O2 0.66700 0.00300 0.00000
H 0.52750 0.21100 0.00000
