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icsd_083501.cif
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icsd_083501.cif
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data_83501-ICSD
#ÃÂé2017 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 83501
_audit_creation_date 1998/06/26
_audit_update_record 2005/10/01
_chemical_name_systematic
;
Lithium Hafnium Phosphate(V) (0.87/2.03/3) - Ht
;
_chemical_formula_structural 'Li0.87 Hf2.032 (P O4)3'
_chemical_formula_sum 'Hf2.032 Li0.87 O12 P3'
_chemical_formula_weight 653.6266
_publ_section_title
;
Reversible triclinic-rhombohedral phase transition in Li Hf2 (P O4)3
: crystal structures from neutron powder diffraction
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Chemistry of Materials' 1997 9 * 1678 1685 CMATEX
2 'Golden Book of Phase Transitions, Wroclaw' 2002 1 * 1 123 GBOPT5
_publ_author_name
;
Losilla, E.R.;Aranda, M.A.G.;Martinez-Lara, M.;Bruque, S.
;
_cell_length_a 8.8306(1)
_cell_length_b 8.8306(1)
_cell_length_c 22.02699(50)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 1487.53
_cell_formula_units_Z 6
_symmetry_space_group_name_H-M 'R -3 c H'
_symmetry_Int_Tables_number 167
_symmetry_cell_setting hexagonal
_refine_ls_R_factor_all 0.047
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z+1/2'
2 '-x, -x+y, -z+1/2'
3 'y, x, -z+1/2'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z+1/2'
8 'x, x-y, z+1/2'
9 '-y, -x, z+1/2'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
13 'x-y+2/3, -y+1/3, -z+5/6'
14 'x-y+1/3, -y+2/3, -z+1/6'
15 '-x+2/3, -x+y+1/3, -z+5/6'
16 '-x+1/3, -x+y+2/3, -z+1/6'
17 'y+2/3, x+1/3, -z+5/6'
18 'y+1/3, x+2/3, -z+1/6'
19 'x-y+2/3, x+1/3, -z+1/3'
20 'x-y+1/3, x+2/3, -z+2/3'
21 'y+2/3, -x+y+1/3, -z+1/3'
22 'y+1/3, -x+y+2/3, -z+2/3'
23 '-x+2/3, -y+1/3, -z+1/3'
24 '-x+1/3, -y+2/3, -z+2/3'
25 '-x+y+2/3, y+1/3, z+5/6'
26 '-x+y+1/3, y+2/3, z+1/6'
27 'x+2/3, x-y+1/3, z+5/6'
28 'x+1/3, x-y+2/3, z+1/6'
29 '-y+2/3, -x+1/3, z+5/6'
30 '-y+1/3, -x+2/3, z+1/6'
31 '-x+y+2/3, -x+1/3, z+1/3'
32 '-x+y+1/3, -x+2/3, z+2/3'
33 '-y+2/3, x-y+1/3, z+1/3'
34 '-y+1/3, x-y+2/3, z+2/3'
35 'x+2/3, y+1/3, z+1/3'
36 'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hf4+ 4
Li1+ 1
O2- -2
P5+ 5
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_U_iso_or_equiv
Hf1 Hf4+ 12 c 0 0 0.1421(1) 1. 0 0.0024(6)
P1 P5+ 18 e 0.2876(3) 0 0.25 1. 0 0.0042(7)
O1 O2- 36 f 0.1851(3) -.0102(3) 0.1936(1) 1. 0 0.0157(5)
O2 O2- 36 f 0.1947(2) 0.1701(2) 0.0841(1) 1. 0 0.0107(5)
Li1 Li1+ 36 f 0.865(4) 0.043(5) 0.006(2) 0.145(5) 0 0.018(9)
Hf2 Hf4+ 6 a 0 0 0.25 0.032 0 0.018(9)
#End of data_83501-ICSD