
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_424079-ICSD
_database_code_ICSD 424079
_audit_creation_date 2014-08-01
_chemical_name_common 'Dilithium selenium(IV) octaborate'
_chemical_formula_structural 'Li2 Se B8 O15'
_chemical_formula_sum 'B8 Li2 O15 Se1'
_exptl_crystal_density_diffrn 2.36
_diffrn_ambient_temperature 293.
_citation_title

;
A series of boroselenite-based open frameworks mediated by the cationic sizes
of the alkali metals
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary CrystEngComm 2012 14 8727 8733 CRECF4
loop_
_citation_author_citation_id
_citation_author_name
primary 'Jian-Han Zhang'
primary 'Fang Kong'
primary 'Bing-Ping Yang'
primary 'Jiang-Gao Mao'
_cell_length_a 8.641(4)
_cell_length_b 16.282(7)
_cell_length_c 8.415(4)
_cell_angle_alpha 90.
_cell_angle_beta 94.426(6)
_cell_angle_gamma 90.
_cell_volume 1180.39
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_IT_number 14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y+1/2, z+1/2'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
B3+ 3
Se4+ 4
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+ 4 e 0.1379(6) 0.1417(3) -0.0038(6) 0.0202(11) 1
Li2 Li1+ 4 e 0.6194(7) 0.0001(4) -0.3708(8) 0.0317(13) 1
B1 B3+ 4 e 0.4714(4) 0.1839(2) 0.0621(4) 0.0167(7) 1
B2 B3+ 4 e 0.4099(4) 0.0704(2) -0.1316(4) 0.0175(7) 1
B3 B3+ 4 e 0.6748(4) 0.11021(19) -0.0682(4) 0.0161(7) 1
B4 B3+ 4 e 0.1612(4) -0.00216(19) -0.2236(4) 0.0146(6) 1
B5 B3+ 4 e 0.9074(4) 0.04203(19) -0.1668(4) 0.0150(6) 1
B6 B3+ 4 e 0.9382(4) -0.08397(18) -0.3236(4) 0.0137(6) 1
B7 B3+ 4 e 0.8927(4) -0.17899(19) -0.5415(4) 0.0170(7) 1
B8 B3+ 4 e 0.9045(4) -0.2322(2) -0.2783(4) 0.0182(7) 1
Se1 Se4+ 4 e 0.55518(3) 0.173341(17) 0.39905(4) 0.01613(13) 1
O1 O2- 4 e 0.4316(3) 0.17288(15) 0.2287(3) 0.0261(5) 1
O2 O2- 4 e 0.4384(2) 0.22912(13) 0.5180(3) 0.0232(5) 1
O3 O2- 4 e 0.5236(3) 0.08179(13) 0.4698(3) 0.0239(5) 1
O4 O2- 4 e 0.6319(2) 0.16531(12) 0.0388(3) 0.0175(4) 1
O5 O2- 4 e 0.3623(2) 0.12902(12) -0.0333(3) 0.0185(4) 1
O6 O2- 4 e 0.3182(2) 0.01302(13) -0.2088(3) 0.0218(5) 1
O7 O2- 4 e 0.0669(2) 0.04632(12) -0.1328(2) 0.0154(4) 1
O8 O2- 4 e 0.1022(2) -0.06322(12) -0.3120(3) 0.0177(4) 1
O9 O2- 4 e 0.5672(2) 0.06236(13) -0.1568(3) 0.0203(5) 1
O10 O2- 4 e 0.8288(2) 0.10054(12) -0.0880(3) 0.0198(5) 1
O11 O2- 4 e 0.8418(2) -0.01510(12) -0.2659(2) 0.0165(4) 1
O12 O2- 4 e 0.8850(2) -0.10198(12) -0.4876(2) 0.0185(4) 1
O13 O2- 4 e 0.9128(3) -0.24529(12) -0.4399(2) 0.0201(5) 1
O14 O2- 4 e 0.8864(3) -0.30466(13) -0.2002(3) 0.0255(5) 1
O15 O2- 4 e 0.9141(2) -0.15616(12) -0.2173(2) 0.0164(4) 1
#End of TTdata_424079-ICSD