
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_4253-ICSD
_database_code_ICSD 4253
_audit_creation_date 1980-01-01
_audit_update_record 2012-02-01
_chemical_name_common 'Neodymium lithium tetrakis(catena-phosphate(V))'
_chemical_formula_structural 'Nd Li (P O3)4'
_chemical_formula_sum 'Li1 Nd1 O12 P4'
_chemical_name_structure_type LiNd(PO3)4(f8ea)
_exptl_crystal_density_diffrn 3.43
_citation_title 'Crystal structure of Nd Li P4 O12'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Materials Research Bulletin' 1975 10 635 640 MRBUAC
loop_
_citation_author_citation_id
_citation_author_name
primary 'Hong, H.Y.'
_cell_length_a 16.4080(30)
_cell_length_b 7.035(4)
_cell_length_c 9.729(4)
_cell_angle_alpha 90.
_cell_angle_beta 126.38(5)
_cell_angle_gamma 90.
_cell_volume 904.15
_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
Nd3+ 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_B_iso_or_equiv
_atom_site_occupancy
Nd1 Nd3+ 4 e 0 0.1995(2) 0.25 . 1.
Li1 Li1+ 4 a 0 0 0 . 1.
P1 P5+ 8 f 0.3617(4) 0.0562(8) 0.3368(7) . 1.
P2 P5+ 8 f 0.1487(4) 0.1568(8) 0.0968(7) . 1.
O1 O2- 8 f 0.4342(9) 0.004(2) 0.297(1) . 1.
O2 O2- 8 f 0.256(1) 0.088(2) 0.154(2) . 1.
O3 O2- 8 f 0.385(1) 0.217(2) 0.451(2) . 1.
O4 O2- 8 f 0.161(1) 0.379(2) 0.086(2) . 1.
O5 O2- 8 f 0.4248(9) 0.401(2) 0.083(2) . 1.
O6 O2- 8 f 0.132(1) 0.120(2) 0.225(2) . 1.
#End of TTdata_4253-ICSD