
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_248343-ICSD
_database_code_ICSD 248343
_audit_creation_date 2014-08-01
_chemical_name_common 'Trilithium octaoxoborophosphate(V)'
_chemical_formula_structural 'Li3 B P2 O8'
_chemical_formula_sum 'B1 Li3 O8 P2'
_chemical_name_structure_type Li3BP2O8
_exptl_crystal_density_diffrn 2.64
_diffrn_ambient_temperature 293.
_citation_title
'Synthesis, crystal structure and lithium ion conduction of Li3BP2O8'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Dalton Transactions' 2014 43 2294 2300 DTARAF
loop_
_citation_author_citation_id
_citation_author_name
primary 'Hasegawa, Toru'
primary 'Yamane, Hisanori'
_cell_length_a 5.1888(5)
_cell_length_b 7.4118(7)
_cell_length_c 7.6735(7)
_cell_angle_alpha 101.179(3)
_cell_angle_beta 105.067(3)
_cell_angle_gamma 90.335(3)
_cell_volume 279.06
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'P -1'
_space_group_IT_number 2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-x, -y, -z'
2 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
B3+ 3
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
Li1 Li1+ 2 i 0.7757(12) 0.1333(8) 0.3078(8) 0.0311(12) 1
Li2 Li1+ 2 i 0.6698(9) 0.4796(7) 0.1455(6) 0.0193(10) 1
Li3 Li1+ 2 i 0.1387(11) 0.5327(9) 0.3879(10) 0.0468(18) 1
B1 B3+ 2 i 0.2584(5) 0.9615(4) 0.2316(4) 0.0108(6) 1
P1 P5+ 2 i 0.37120(12) 0.21492(9) 0.55001(9) 0.01021(18) 1
P2 P5+ 2 i 0.11689(12) 0.25094(9) 0.05505(9) 0.01017(18) 1
O1 O2- 2 i 0.0529(3) 0.8131(3) 0.1482(2) 0.0137(4) 1
O2 O2- 2 i 0.4736(3) 0.1125(2) 0.7151(2) 0.0127(4) 1
O3 O2- 2 i 0.9397(4) 0.3047(3) 0.1836(2) 0.0152(4) 1
O4 O2- 2 i 0.2023(3) 0.3680(2) 0.6055(2) 0.0135(4) 1
O5 O2- 2 i 0.2817(3) 0.0826(2) 0.1061(2) 0.0129(4) 1
O6 O2- 2 i 0.3045(4) 0.4066(3) 0.0591(3) 0.0169(4) 1
O7 O2- 2 i 0.1831(3) 0.0641(2) 0.3957(2) 0.0113(4) 1
O8 O2- 2 i 0.6000(3) 0.2751(3) 0.4847(2) 0.0145(4) 1
#End of TTdata_248343-ICSD