JSmol

CIF file

#(C) 2022 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_79804-ICSD
_database_code_ICSD 79804
_audit_creation_date 1996-10-14
_chemical_name_common 'Mercury titanium sulfide (1.24/1/2)'
_chemical_formula_structural Hg
_chemical_formula_sum Hg1
_exptl_crystal_density_diffrn 4.71
_citation_title

;
Structural investigation of mercury-intercalated titanium disulfide.1.The
crystal structure of Hg1.24 Ti S2
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Chemistry of Materials' 1995 7 1132 1139 CMATEX
loop_
_citation_author_citation_id
_citation_author_name
primary 'Ganal, P.'
primary 'Moreau, P.'
primary 'Ouvrard, G.'
primary 'Sidorov, M.'
primary 'McKelvy, M.J.'
primary 'Glaunsinger, W.S.'
_cell_length_a 5.9223(9)
_cell_length_b 2.7566(1)
_cell_length_c 8.862(1)
_cell_angle_alpha 90.
_cell_angle_beta 102.33(3)
_cell_angle_gamma 90.
_cell_volume 141.34
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'C 1 2/m 1'
_space_group_IT_number 12
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-x, y, -z'
2 '-x, -y, -z'
3 'x, -y, z'
4 'x, y, z'
5 '-x+1/2, y+1/2, -z'
6 '-x+1/2, -y+1/2, -z'
7 'x+1/2, -y+1/2, z'
8 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg0+ 0
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_B_iso_or_equiv
_atom_site_occupancy
Hg1 Hg0+ 2 a 0 0 0 4.1(2) 1.
#End of TTdata_79804-ICSD