JSmol

CIF file

#(C) 2015 by Fachinformationszentrum Karlsruhe.  All rights reserved.
data_24644-ICSD
_database_code_ICSD 24644
_audit_creation_date 1980-01-01
_audit_update_record 2007-08-01
_chemical_name_systematic 'Boron nitride - LT'
_chemical_formula_structural 'B N'
_chemical_formula_sum 'B1 N1'
_chemical_name_structure_type BN
_exptl_crystal_density_diffrn 2.28
_cell_measurement_temperature 308.
_publ_section_title 'An X-ray study of boron nitride'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica (1,1948-23,1967)' 1952 5 356 361 ACCRA9
loop_
_publ_author_name
'Pease, R.S.'
_cell_length_a 2.50399(5)
_cell_length_b 2.50399(5)
_cell_length_c 6.6612(5)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 36.17
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 63/m m c'
_symmetry_Int_Tables_number 194
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
B3+ 3
N3- -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
B1 B3+ 2 c 0.3333 0.6667 0.25 . 1. 0
N1 N3- 2 d 0.3333 0.6667 0.75 . 1. 0
#End of TTdata_24644-ICSD