JSmol

CIF file

#(C) 2022 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_972-ICSD
_database_code_ICSD 972
_audit_creation_date 1980-01-01
_audit_update_record 2013-02-01
_chemical_name_common 'Boron (314.7) - beta'
_chemical_formula_structural B314.7
_chemical_formula_sum B314.7
_chemical_name_structure_type Î²âˆ’B
_exptl_crystal_density_diffrn 2.3
_citation_title
'An accurate refinement of the beta-rhombohedral boron structure'
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
; 1977 33 1951 1954 ACBCAR
loop_
_citation_author_citation_id
_citation_author_name
primary 'Callmer, B.'
_cell_length_a 10.9251(2)
_cell_length_b 10.9251(2)
_cell_length_c 23.8143(8)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 2461.61
_cell_formula_units_Z 1
_space_group_name_H-M_alt 'R -3 m H'
_space_group_IT_number 166
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
13 'x-y+2/3, -y+1/3, -z+1/3'
14 '-x+2/3, -x+y+1/3, -z+1/3'
15 'y+2/3, x+1/3, -z+1/3'
16 'x-y+2/3, x+1/3, -z+1/3'
17 'y+2/3, -x+y+1/3, -z+1/3'
18 '-x+2/3, -y+1/3, -z+1/3'
19 '-x+y+2/3, y+1/3, z+1/3'
20 'x+2/3, x-y+1/3, z+1/3'
21 '-y+2/3, -x+1/3, z+1/3'
22 '-x+y+2/3, -x+1/3, z+1/3'
23 '-y+2/3, x-y+1/3, z+1/3'
24 'x+2/3, y+1/3, z+1/3'
25 'x-y+1/3, -y+2/3, -z+2/3'
26 '-x+1/3, -x+y+2/3, -z+2/3'
27 'y+1/3, x+2/3, -z+2/3'
28 'x-y+1/3, x+2/3, -z+2/3'
29 'y+1/3, -x+y+2/3, -z+2/3'
30 '-x+1/3, -y+2/3, -z+2/3'
31 '-x+y+1/3, y+2/3, z+2/3'
32 'x+1/3, x-y+2/3, z+2/3'
33 '-y+1/3, -x+2/3, z+2/3'
34 '-x+y+1/3, -x+2/3, z+2/3'
35 '-y+1/3, x-y+2/3, z+2/3'
36 'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
B0+ 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
B1 B0+ 36 i 0.17302(21) 0.17400(22) 0.17661(8) 0.488 1.
B2 B0+ 36 i 0.31887(21) 0.29536(21) 0.12935(8) 0.406 1.
B3 B0+ 36 i 0.26165(21) 0.21766(21) 0.41974(8) 0.45 1.
B4 B0+ 36 i 0.23496(21) 0.25151(21) 0.34689(8) 0.42 1.
B5 B0+ 18 h 0.05436(16) 0.10872(32) 0.94389(11) 0.392 1.
B6 B0+ 18 h 0.08640(15) 0.17280(30) 0.01309(12) 0.397 1.
B7 B0+ 18 h 0.10981(15) 0.21962(30) 0.88617(12) 0.39 1.
B8 B0+ 18 h 0.17017(16) 0.34034(31) 0.02778(12) 0.445 1.
B9 B0+ 18 h 0.12873(16) 0.25746(31) 0.76625(11) 0.397 1.
B10 B0+ 18 h 0.10211(15) 0.20421(30) 0.69851(12) 0.376 1.
B11 B0+ 18 h 0.05652(15) 0.11304(30) 0.32659(11) 0.395 1.
B12 B0+ 18 h 0.08962(16) 0.17924(32) 0.39902(12) 0.419 1.
B13 B0+ 18 h 0.05784(24) 0.11568(48) 0.55385(18) 0.83 0.734
B14 B0+ 6 c 0 0 0.38535(21) 0.381 1.
B15 B0+ 3 b 0 0 0.5 1.02 1.
B16 B0+ 18 h 0.05574(62) 0.11148(120) 0.11727(45) 0.33 0.248
#End of TTdata_972-ICSD