#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/25/2002576.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_2002576
loop_
_publ_author_name
'Soll, M'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Sr Hg O2: ein Oxomercurate mit Delafossitstruktur
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              295
_journal_page_last               299
_journal_paper_doi               10.1016/0022-5088(91)90015-V
_journal_volume                  175
_journal_year                    1991
_chemical_formula_structural     'Sr (Hg O2)'
_chemical_formula_sum            'Hg O2 Sr'
_chemical_name_systematic        'Strontium mercurate'
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   3.833(3)
_cell_length_b                   3.833(3)
_cell_length_c                   18.989990000(14999999)
_cell_volume                     241.6
_refine_ls_R_factor_all          0.14
_cod_database_code               2002576
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
y,x,-z
x-y,-y,1/3-z
-x,y-x,2/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 3 a 0.375(2) 0. 0.6667 1. 0 d
Sr1 Sr2+ 3 b 0.371(4) 0. 0.1667 1. 0 d
O1 O2- 6 c 0.631(5) 0.628(17) 0.103(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Sr2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054093
