
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_247216-ICSD
_database_code_ICSD 247216
_audit_creation_date 2010-08-01
_audit_update_record 2013-08-01
_chemical_name_common 'Hexalithium copper(II) decaoxotetraborate'
_chemical_formula_structural 'Li6 Cu B4 O10'
_chemical_formula_sum 'B4 Cu1 Li6 O10'
_chemical_name_structure_type Li6CuB4O10
_exptl_crystal_density_diffrn 2.57
_diffrn_ambient_temperature 293.
_citation_title

;
Structural investigation of quaternary copper oxides with low dimensional
magnetic properties
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Dissertation Rheinisch-Westfaelische Hochschule Aachen' 2003 2003 1 132
DIAACP
loop_
_citation_author_citation_id
_citation_author_name
primary 'Sparta, K.'
_cell_length_a 4.833(1)
_cell_length_b 9.240(2)
_cell_length_c 14.008(3)
_cell_angle_alpha 104.33(2)
_cell_angle_beta 96.37(2)
_cell_angle_gamma 94.59(2)
_cell_volume 598.58
_cell_formula_units_Z 3
_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
Cu2+ 2
B3+ 3
Li1+ 1
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
Cu1 Cu2+ 1 a 0 0 0 . 1.
Cu2 Cu2+ 2 i 0.2996(3) 0.3166(2) 0.6706(1) . 1.
B1 B3+ 2 i 0.082(2) 0.453(1) 0.332(1) 0.0088(7) 1.
B2 B3+ 2 i 0.170(2) 0.686(1) 0.482(1) 0.0088(7) 1.
B3 B3+ 2 i 0.207(2) 0.656(1) 0.182(1) 0.0088(7) 1.
B4 B3+ 2 i 0.275(2) 0.891(1) 0.334(1) 0.0088(7) 1.
B5 B3+ 2 i 0.414(2) 0.776(1) 0.996(1) 0.0088(7) 1.
B6 B3+ 2 i 0.462(3) 0.002(1) 0.148(1) 0.0088(7) 1.
Li1 Li1+ 2 i 0.032(4) 0.804(2) 0.816(1) 0.016(1) 1.
Li2 Li1+ 2 i 0.067(4) 0.373(2) 0.031(1) 0.016(1) 1.
Li3 Li1+ 2 i 0.083(3) 0.087(2) 0.813(1) 0.016(1) 1.
Li4 Li1+ 2 i 0.216(3) 0.945(2) 0.632(1) 0.016(1) 1.
Li5 Li1+ 2 i 0.337(4) 0.138(2) 0.487(1) 0.016(1) 1.
Li6 Li1+ 2 i 0.363(3) 0.433(2) 0.912(1) 0.016(1) 1.
Li7 Li1+ 2 i 0.384(3) 0.180(2) 0.313(1) 0.016(1) 1.
Li8 Li1+ 2 i 0.444(3) 0.563(2) 0.601(1) 0.016(1) 1.
Li9 Li1+ 2 i 0.498(3) 0.398(2) 0.193(1) 0.016(1) 1.
O1 O2- 2 i 0.030(1) 0.591(1) 0.1016(5) 0.011(2) 1.
O2 O2- 2 i 0.063(1) 0.259(1) 0.5454(5) 0.018(2) 1.
O3 O2- 2 i 0.113(1) 0.786(1) 0.2507(5) 0.012(2) 1.
O4 O2- 2 i 0.160(1) 0.807(1) 0.9530(5) 0.009(2) 1.
O5 O2- 2 i 0.161(1) 0.024(1) 0.3579(5) 0.011(2) 1.
O6 O2- 2 i 0.185(1) 0.526(1) 0.6990(5) 0.013(2) 1.
O7 O2- 2 i 0.191(1) 0.031(1) 0.1317(5) 0.010(1) 1.
O8 O2- 2 i 0.217(1) 0.340(1) 0.2814(5) 0.011(2) 1.
O9 O2- 2 i 0.238(1) 0.545(1) 0.4203(5) 0.013(2) 1.
O10 O2- 2 i 0.352(1) 0.749(1) 0.5613(5) 0.016(2) 1.
O11 O2- 2 i 0.354(1) 0.927(1) 0.7736(5) 0.012(2) 1.
O12 O2- 2 i 0.439(1) 0.122(1) 0.9189(5) 0.011(2) 1.
O13 O2- 2 i 0.472(1) 0.132(1) 0.6252(5) 0.012(2) 1.
O14 O2- 2 i 0.472(1) 0.353(1) 0.0425(5) 0.016(2) 1.
O15 O2- 2 i 0.458(1) 0.619(1) 0.2059(4) 0.007(1) 1.
#End of TTdata_247216-ICSD