JSmol

CIF file

#(C) 2022 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_41775-ICSD
_database_code_ICSD 41775
_audit_creation_date 2000-07-15
_audit_update_record 2015-08-01
_chemical_name_common 'Manganese - beta'
_chemical_formula_structural Mn
_chemical_formula_sum Mn1
_chemical_name_structure_type Î²-Mn#Mn(cP20)
_exptl_crystal_density_diffrn 7.25
_diffrn_ambient_temperature 298.
_citation_title

;
Refinement of the structure of beta-manganese and of a related phase in the
Mn-Ni-Si system
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary

;
Acta Crystallographica, Section B: Structural Crystallography and Crystal
Chemistry
; 1978 34 3573 3576 ACBCAR
loop_
_citation_author_citation_id
_citation_author_name
primary 'Shoemaker, C.B.'
primary 'Shoemaker, D.P.'
primary 'Hopkins, T.E.'
primary 'Yindepit, S.'
_cell_length_a 6.315(2)
_cell_length_b 6.315(2)
_cell_length_c 6.315(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 251.84
_cell_formula_units_Z 20
_space_group_name_H-M_alt 'P 41 3 2'
_space_group_IT_number 213
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-z+1/4, y+3/4, x+1/4'
2 'z+1/4, -y+1/4, x+3/4'
3 'z+3/4, y+1/4, -x+1/4'
4 '-z+3/4, -y+3/4, -x+3/4'
5 'y+3/4, x+1/4, -z+1/4'
6 '-y+1/4, x+3/4, z+1/4'
7 'y+1/4, -x+1/4, z+3/4'
8 '-y+3/4, -x+3/4, -z+3/4'
9 'x+1/4, -z+1/4, y+3/4'
10 'x+3/4, z+1/4, -y+1/4'
11 '-x+1/4, z+3/4, y+1/4'
12 '-x+3/4, -z+3/4, -y+3/4'
13 'z+1/2, -x+1/2, -y'
14 '-z+1/2, -x, y+1/2'
15 '-z, x+1/2, -y+1/2'
16 'z, x, y'
17 '-y, z+1/2, -x+1/2'
18 'y+1/2, -z+1/2, -x'
19 '-y+1/2, -z, x+1/2'
20 'y, z, x'
21 '-x+1/2, -y, z+1/2'
22 '-x, y+1/2, -z+1/2'
23 'x+1/2, -y+1/2, -z'
24 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0+ 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
Mn1 Mn0+ 8 c 0.06361(10) 0.06361 0.06361 . 1.
Mn2 Mn0+ 12 d 0.125 0.20224(11) 0.45224(1) . 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
Mn1 Mn0+ 0.572(16) 0.572 0.572 -.001(16) -.001 -.001
Mn2 Mn0+ 2.060(41) 0.766(21) 0.766 0.429(21) -.429 -.210(28)
#End of TTdata_41775-ICSD