data_202040-ICSD
#©2010 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 202040
_audit_creation_date 1988/12/19
_audit_update_record 2008/08/01
_chemical_name_systematic
;
Lanthanum Nickel Undecaaluminium Oxide
;
_chemical_formula_structural 'La Ni Al11 O19'
_chemical_formula_sum 'Al11 La1 Ni1 O19'
_publ_section_title
;
Synthesis, crystal growth, structural determination, and optical
absorption spectroscopy of the magnetoplumbite type compound La Ni
Al11 O19
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 1986 65 301 308 JSSCBI
_publ_author_name
;
Laville, F.;Perrin, M.;Lejus, A.M.;Gasperin, M.;Moncorge, R.;Vivien,
D.
;
_cell_length_a 5.57
_cell_length_b 5.57
_cell_length_c 22.00999
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 591.37
_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 0.053
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
Al3+ 3
La3+ 3
Ni2+ 2
O2- -2
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_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
La1 La3+ 2 d 0.6667 0.3333 0.25 0.76 0 0.4
Al3 Al3+ 4 f 0.3333 0.6667 0.1897 1. 0 0.4
Al4 Al3+ 12 k 0.8318 0.6636 0.1078 1. 0 0.4
Al5 Al3+ 4 e 0 0 0.2500 0.5 0 0.5
O1 O2- 6 h 0.1815 0.3630 0.25 1. 0 0.5
O2 O2- 12 k 0.154 0.308 0.0523 1. 0 0.35
O3 O2- 12 k 0.5043 0.0086 0.1502 1. 0 0.3
O4 O2- 4 e 0 0 0.1488 1. 0 0.3
O5 O2- 4 f 0.6667 0.3333 0.0562 1. 0 0.3
Ni1 Ni2+ 2 a 0 0 0 0.33 0 0.5
Ni2 Ni2+ 4 f 0.3333 0.6667 0.0274 0.33 0 0.2
#End of data_202040-ICSD