
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_427399-ICSD
_database_code_ICSD 427399
_audit_creation_date 2015-02-01
_chemical_name_common 'Cesium lithium hexaborate'
_chemical_formula_structural 'Cs Li (B6 O10)'
_chemical_formula_sum 'B6 Cs1 Li1 O10'
_chemical_name_structure_type CsLi(B6O10)
_exptl_crystal_density_diffrn 2.46
_diffrn_ambient_temperature 203.
_citation_title

;
Temperature- and moisture-dependency of Cs Li B6 O10. A new phase, beta - Cs
Li B6 O10
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Kristallographie - Crystalline Materials' 2014 229 741
751 ZKCMAJ
loop_
_citation_author_citation_id
_citation_author_name
primary 'Sennova, Natalia A.'
primary 'Cordier, Gerhard'
primary 'Albert, Barbara'
primary 'Filatov, Stanislav K.'
primary 'Bubnova, Rimma S.'
primary 'Isaenko, Ludmila I.'
primary 'Gubenko, Lyubov I.'
primary 'Kloeckner, Jan-Peter'
primary 'Prosenc, Marc H.'
_cell_length_a 10.4610(15)
_cell_length_b 10.4610(15)
_cell_length_c 9.0068(17)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 985.64
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'I -4 2 d'
_space_group_IT_number 122
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-y, -x+1/2, z+1/4'
2 'y, -x, -z'
3 'y, x+1/2, z+1/4'
4 '-y, x, -z'
5 'x, -y+1/2, -z+1/4'
6 '-x, -y, z'
7 '-x, y+1/2, -z+1/4'
8 'x, y, z'
9 '-y+1/2, -x, z+3/4'
10 'y+1/2, -x+1/2, -z+1/2'
11 'y+1/2, x, z+3/4'
12 '-y+1/2, x+1/2, -z+1/2'
13 'x+1/2, -y, -z+3/4'
14 '-x+1/2, -y+1/2, z+1/2'
15 '-x+1/2, y, -z+3/4'
16 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1
O2- -2
B3+ 3
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
Cs1 Cs1+ 4 a 0. 0. 0. 0.0316(3) 1
O1 O2- 8 d 0.7983(7) 0.25 0.125 0.0255(14) 1
O2 O2- 16 e 0.8030(4) 0.4435(5) -0.0057(5) 0.0194(7) 1
O3 O2- 16 e 0.6029(5) 0.3556(4) 0.0687(5) 0.0173(7) 1
B1 B3+ 8 d 0.5241(8) 0.25 0.125 0.0153(12) 1
B2 B3+ 16 e 0.7330(6) 0.3508(6) 0.0606(6) 0.0161(9) 1
Li1 Li1+ 4 b 0. 0. 0.5 0.014(3) 1
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cs1 Cs1+ 0.0326(4) 0.0326(4) 0.0296(3) 0. 0. 0.
O1 O2- 0.013(2) 0.025(3) 0.039(3) 0. 0. 0.016(3)
O2 O2- 0.0154(14) 0.0230(19) 0.0199(11) -0.003(2) -0.0007(12) 0.0053(13)
O3 O2- 0.0158(16) 0.0117(14) 0.0246(13) -0.001(2) 0.0028(12) 0.0060(12)
B1 B3+ 0.010(2) 0.018(3) 0.0177(19) 0. 0. 0.004(2)
B2 B3+ 0.013(2) 0.016(2) 0.0193(15) -0.006(3) -0.0025(14) 0.0042(16)
Li1 Li1+ 0.016(5) 0.016(5) 0.010(4) 0. 0. 0.
#End of TTdata_427399-ICSD