
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_416442-ICSD
_database_code_ICSD 416442
_audit_creation_date 2007-08-01
_audit_update_record 2013-02-01
_chemical_name_common 'Lithium gadolinium(III) tetrakis(catena-phosphate(V))'
_chemical_formula_structural 'Li Gd (P O3)4'
_chemical_formula_sum 'Gd1 Li1 O12 P4'
_chemical_name_structure_type LiNd(PO3)4
_exptl_crystal_density_diffrn 3.53
_citation_title

;
The crystal structure, thermal behaviour and ionic conductivity of a novel
lithium gadolinium polyphosphate Li Gd (P O3)4
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 2006 179 3107 3113 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'Ettis, H.'
primary 'Naili, H.'
primary 'Mhiri, T.'
_cell_length_a 16.386(2)
_cell_length_b 7.059(3)
_cell_length_c 9.677(2)
_cell_angle_alpha 90.
_cell_angle_beta 126.12(1)
_cell_angle_gamma 90.
_cell_volume 904.17
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_IT_number 15
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y, z+1/2'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, y, z'
5 'x+1/2, -y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3
Li1+ 1
P5+ 5
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_U_iso_or_equiv
_atom_site_occupancy
Gd1 Gd3+ 4 e 0 0.29794(3) 0.75 0.0046(2) 1
Li1 Li1+ 4 e 0 -0.2028(12) 0.75 0.010(3) 1
P1 P5+ 8 f -0.13792(8) 0.05366(14) 0.33845(13) 0.0053(3) 1
P2 P5+ 8 f -0.14748(8) -0.3470(2) 0.40328(14) 0.0053(3) 1
O1 O2- 8 f -0.1585(2) -0.1234(5) 0.4160(4) 0.0096(7) 1
O2 O2- 8 f -0.2444(2) 0.0815(4) 0.1570(4) 0.0077(6) 1
O3 O2- 8 f -0.0720(2) -0.4100(4) 0.5843(4) 0.0094(6) 1
O4 O2- 8 f -0.1141(3) 0.2179(4) 0.4540(5) 0.0107(8) 1
O5 O2- 8 f -0.1291(2) -0.3854(4) 0.2721(4) 0.0102(6) 1
O6 O2- 8 f -0.0653(3) 0.0024(4) 0.2974(4) 0.0096(6) 1
#End of TTdata_416442-ICSD