
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_192496-ICSD
_database_code_ICSD 192496
_audit_creation_date 2015-02-01
_chemical_name_common 'Dilithium triborophosphate'
_chemical_formula_structural 'Li2 (B3 P O8)'
_chemical_formula_sum 'B3 Li2 O8 P1'
_exptl_crystal_density_diffrn 2.28
_diffrn_ambient_temperature 293.
_citation_title

;
The crystal structure of Li2 B3 P O8 with the 2D-linkage of B O3, B O4 and P
O4 groups
;
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 14525 14528 DTARAF
loop_
_citation_author_citation_id
_citation_author_name
primary 'Hasegawa, Toru'
primary 'Yamane, Hisanori'
_cell_length_a 8.6965(3)
_cell_length_b 10.7354(5)
_cell_length_c 12.8282(5)
_cell_angle_alpha 90.8057(14)
_cell_angle_beta 90.6311(12)
_cell_angle_gamma 90.0940(13)
_cell_volume 1197.45
_cell_formula_units_Z 8
_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 0.1194(7) 0.3435(6) 0.7149(5) 0.0269(13) 1
Li2 Li1+ 2 i 0.1349(7) 0.7728(5) 0.2632(5) 0.0229(12) 1
Li3 Li1+ 2 i 0.2177(7) 0.2781(5) 0.0384(5) 0.0248(13) 1
Li4 Li1+ 2 i 0.2550(7) 0.5441(5) 0.3297(5) 0.0256(13) 1
Li5 Li1+ 2 i 0.2578(7) 0.0611(5) 0.8284(5) 0.0253(13) 1
Li6 Li1+ 2 i 0.3636(6) 0.5413(5) 0.0092(4) 0.0191(11) 1
Li7 Li1+ 2 i 0.4378(9) 0.0430(6) 0.4145(6) 0.0411(18) 1
Li8 Li1+ 2 i 0.7620(7) 0.1693(5) 0.3954(5) 0.0267(13) 1
B1 B3+ 2 i 0.0485(4) 0.3273(3) 0.3938(3) 0.0159(7) 1
B2 B3+ 2 i 0.1188(4) 0.1104(3) 0.4252(3) 0.0129(7) 1
B3 B3+ 2 i 0.1895(4) 0.0114(3) 0.1454(3) 0.0132(7) 1
B4 B3+ 2 i 0.1998(4) 0.5544(3) 0.6125(3) 0.0142(7) 1
B5 B3+ 2 i 0.3018(4) 0.2599(3) 0.3506(3) 0.0134(7) 1
B6 B3+ 2 i 0.3936(4) 0.3953(3) 0.6465(3) 0.0131(7) 1
B7 B3+ 2 i 0.4455(4) 0.0863(3) 0.1207(3) 0.0126(7) 1
B8 B3+ 2 i 0.5442(4) 0.3815(3) 0.3393(3) 0.0138(7) 1
B9 B3+ 2 i 0.5910(4) 0.1150(3) 0.7927(3) 0.0135(7) 1
B10 B3+ 2 i 0.6894(4) 0.1961(3) 0.0760(3) 0.0137(7) 1
B11 B3+ 2 i 0.9067(4) 0.3404(3) 0.0575(3) 0.0138(7) 1
B12 B3+ 2 i 0.9459(4) 0.1200(3) 0.1009(3) 0.0142(7) 1
P1 P5+ 2 i 0.07737(9) 0.52997(7) 0.12829(6) 0.01285(17) 1
P2 P5+ 2 i 0.09892(9) 0.06616(7) 0.63710(6) 0.01323(17) 1
P3 P5+ 2 i 0.59107(9) 0.20738(7) 0.59192(6) 0.01129(16) 1
P4 P5+ 2 i 0.59190(9) 0.69182(7) 0.14312(6) 0.01225(17) 1
O1 O2- 2 i 0.0035(2) 0.20989(19) 0.41305(18) 0.0173(5) 1
O2 O2- 2 i 0.0035(2) 0.2347(2) 0.09068(18) 0.0172(5) 1
O3 O2- 2 i 0.0345(2) 0.0188(2) 0.12575(18) 0.0171(5) 1
O4 O2- 2 i 0.0416(2) 0.6339(2) 0.04828(17) 0.0171(5) 1
O5 O2- 2 i 0.0474(2) 0.5746(2) 0.59950(19) 0.0196(5) 1
O6 O2- 2 i 0.0622(2) 0.9913(2) 0.38834(18) 0.0173(5) 1
O7 O2- 2 i 0.0688(3) 0.1807(2) 0.70236(19) 0.0229(5) 1
O8 O2- 2 i 0.0690(2) 0.5546(2) 0.87040(17) 0.0166(5) 1
O9 O2- 2 i 0.0853(2) 0.5941(2) 0.23411(17) 0.0170(5) 1
O10 O2- 2 i 0.1744(3) 0.1019(2) 0.53217(18) 0.0214(5) 1
O11 O2- 2 i 0.1994(2) 0.35617(19) 0.36482(18) 0.0167(5) 1
O12 O2- 2 i 0.2173(2) 0.4567(2) 0.09794(18) 0.0173(5) 1
O13 O2- 2 i 0.2449(2) 0.90717(19) 0.18980(17) 0.0141(4) 1
O14 O2- 2 i 0.2486(2) 0.43693(19) 0.59977(17) 0.0149(4) 1
O15 O2- 2 i 0.2600(2) 0.14049(19) 0.36507(17) 0.0145(4) 1
O16 O2- 2 i 0.2673(2) 0.7189(2) 0.38041(17) 0.0168(5) 1
O17 O2- 2 i 0.2883(2) 0.2233(2) 0.90071(17) 0.0177(5) 1
O18 O2- 2 i 0.2885(2) 0.10564(19) 0.11519(17) 0.0162(5) 1
O19 O2- 2 i 0.3444(2) 0.3478(2) 0.74722(17) 0.0185(5) 1
O20 O2- 2 i 0.4371(2) 0.76109(19) 0.16470(17) 0.0154(5) 1
O21 O2- 2 i 0.4502(2) 0.28156(19) 0.32196(18) 0.0162(5) 1
O22 O2- 2 i 0.4518(2) 0.29727(19) 0.57872(17) 0.0159(5) 1
O23 O2- 2 i 0.4941(2) 0.50111(19) 0.34115(17) 0.0156(5) 1
O24 O2- 2 i 0.4954(2) 0.0189(2) 0.83939(17) 0.0157(5) 1
O25 O2- 2 i 0.5336(2) 0.1806(2) 0.08336(18) 0.0173(5) 1
O26 O2- 2 i 0.5529(2) 0.11031(19) 0.67929(17) 0.0153(5) 1
O27 O2- 2 i 0.5538(3) 0.5799(2) 0.07765(18) 0.0204(5) 1
O28 O2- 2 i 0.5978(2) 0.1265(2) 0.49453(17) 0.0160(5) 1
O29 O2- 2 i 0.6991(2) 0.35095(19) 0.35728(18) 0.0173(5) 1
O30 O2- 2 i 0.7430(2) 0.31136(19) 0.05801(18) 0.0166(5) 1
O31 O2- 2 i 0.7890(2) 0.09640(19) 0.08840(18) 0.0157(5) 1
O32 O2- 2 i 0.7960(3) 0.0252(2) 0.30972(18) 0.0190(5) 1
#End of TTdata_192496-ICSD