
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_418979-ICSD
_database_code_ICSD 418979
_audit_creation_date 2011-02-01
_audit_update_record 2012-02-01
_chemical_name_common 'Lithium terbium tetrakis(phosphate(V))'
_chemical_formula_structural 'Li Tb (P O3)4'
_chemical_formula_sum 'Li1 O12 P4 Tb1'
_chemical_name_structure_type LiNd(PO3)4
_exptl_crystal_density_diffrn 3.6
_diffrn_ambient_temperature 273.
_citation_title

;
A series of lithium rare earth polyphosphates [Li Ln (P O3)4] (Ln = Tb, Ho,
Yb) and their structural, optical, and electronic properties
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Molecular Structure' 2008 891 25 29 JMOSB4
loop_
_citation_author_citation_id
_citation_author_name
primary 'Fang Ming'
primary 'Cheng Wen Dan'
primary 'Xie Zhi'
primary 'Zhang Hao'
primary 'Zhao Dan'
primary 'Zhang Wei Long'
primary 'Yang Song Lin'
_cell_length_a 16.28930(10)
_cell_length_b 7.0308(2)
_cell_length_c 9.6042(3)
_cell_angle_alpha 90.
_cell_angle_beta 126.0540(10)
_cell_angle_gamma 90.
_cell_volume 889.26
_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
Tb3+ 3
P5+ 5
O2- -2
Li1+ 1
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
Tb1 Tb3+ 4 e 0.5 0.20247(4) 0.25 0.00686(19) 1
P1 P5+ 8 f 0.36211(9) 0.55326(16) 0.33927(15) 0.0068(3) 1
P2 P5+ 8 f 0.35278(9) 0.15211(18) 0.40278(15) 0.0070(3) 1
O1 O2- 8 f 0.3862(3) 0.7168(5) 0.4546(5) 0.0122(8) 1
O2 O2- 8 f 0.4279(2) 0.0880(5) 0.5833(4) 0.0108(7) 1
O3 O2- 8 f 0.4341(2) 0.5028(5) 0.2971(4) 0.0111(7) 1
O4 O2- 8 f 0.3713(3) 0.1150(5) 0.2713(4) 0.0117(7) 1
O5 O2- 8 f 0.2444(2) 0.0805(5) 0.3425(4) 0.0100(7) 1
O6 O2- 8 f 0.3420(3) 0.3764(5) 0.4178(4) 0.0107(7) 1
Li1 Li1+ 4 e 0.5 0.7062(16) 0.25 0.017(3) 1
#End of TTdata_418979-ICSD