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#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_76213-ICSD
_database_code_ICSD 76213
_audit_creation_date 2000-12-16
_audit_update_record 2010-02-01
_chemical_name_systematic 'Manganese(III) antimonide (1.09/1)'
_chemical_formula_structural 'Mn1.09 Sb'
_chemical_formula_sum 'Mn1.09 Sb1'
_chemical_name_structure_type Co1.75Ge
_exptl_crystal_density_diffrn 6.96
_publ_section_title 'Polarized neutron diffraction study of Mn1.09 Sb'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Physics and Chemistry of Solids' 1983 44 195 204 JPCSAW
loop_
_publ_author_name
'Reimers, W.'
'Hellner, E.'
'Treutmann, W.'
'Brown, P.J.'
_cell_length_a 4.170(4)
_cell_length_b 4.17
_cell_length_c 5.755(6)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 86.67
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 63/m m c'
_symmetry_Int_Tables_number 194
_refine_ls_R_factor_all 0.03
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, x-y, -z+1/2'
2 '-x+y, y, -z+1/2'
3 '-y, -x, -z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, -z+1/2'
6 'x, y, -z+1/2'
7 '-x, -x+y, z+1/2'
8 'x-y, -y, z+1/2'
9 'y, x, z+1/2'
10 'x-y, x, z+1/2'
11 'y, -x+y, z+1/2'
12 '-x, -y, z+1/2'
13 '-x, -x+y, -z'
14 'x-y, -y, -z'
15 'y, x, -z'
16 'x-y, x, -z'
17 'y, -x+y, -z'
18 '-x, -y, -z'
19 'x, x-y, z'
20 '-x+y, y, z'
21 '-y, -x, z'
22 '-x+y, -x, z'
23 '-y, x-y, z'
24 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.78
Sb3- -3
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
_atom_site_attached_hydrogens
Mn1 Mn2+ 2 a 0 0 0 . 1. 0
Mn2 Mn2+ 2 d 0.3333 0.6667 0.75 0.0104(69) 0.082(14) 0
Sb1 Sb3- 2 c 0.3333 0.6667 0.25 . 1. 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Mn1 Mn2+ 0.0172(17) 0.0172 0.0117(17) 0.0086 0 0
Sb1 Sb3- 0.0124(12) 0.0124 0.0146(12) 0.0062 0 0
#End of TTdata_76213-ICSD |
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