
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_249215-ICSD
_database_code_ICSD 249215
_audit_creation_date 2008-02-01
_audit_update_record 2013-02-01
_chemical_name_common 'Hexalithium copper(II) tetraborate'
_chemical_formula_structural 'Li6 Cu (B4 O10)'
_chemical_formula_sum 'B4 Cu1 Li6 O10'
_exptl_crystal_density_diffrn 2.59
_diffrn_ambient_temperature 153.
_citation_title

;
Synthesis, crystal structure and nonlinear optical properties of Li6 Cu B4
O10: A congruently melting compound with isolated [Cu B4 O10]6- units
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the American Chemical Society' 2006 128 11631 11634 JACSAT
loop_
_citation_author_citation_id
_citation_author_name
primary 'Pan, S.'
primary 'Smit, J.P.'
primary 'Watkins, B.'
primary 'Marvel, M.R.'
primary 'Stern, C.L.'
primary 'Poeppelmeier, K.R.'
_cell_length_a 4.8131(6)
_cell_length_b 6.4288(8)
_cell_length_c 7.0223(9)
_cell_angle_alpha 83.369(2)
_cell_angle_beta 71.623(2)
_cell_angle_gamma 73.364(2)
_cell_volume 197.5
_cell_formula_units_Z 1
_space_group_name_H-M_alt 'P 1'
_space_group_IT_number 1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Cu2+ 2
B3+ 3
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+ 1 a 0.463(3) 0.6382(17) 0.2626(16) 0.010(2) 1
Li2 Li1+ 1 a 0.540(3) 0.1516(19) 0.2228(16) 0.010(2) 1
Li3 Li1+ 1 a -0.147(4) 0.335(3) 0.442(3) 0.044(5) 1
Li4 Li1+ 1 a 0.963(4) -0.129(3) 0.322(3) 0.040(4) 1
Li5 Li1+ 1 a -0.255(5) 0.867(3) 0.952(4) 0.050(5) 1
Li6 Li1+ 1 a 0.883(5) -0.044(4) 0.664(3) 0.056(5) 1
Cu1 Cu2+ 1 a 0.7553(6) 0.3216(5) 0.8425(4) 0.0251(3) 1
B1 B3+ 1 a 0.120(3) 0.537(2) 0.070(2) 0.007(3) 1
B2 B3+ 1 a 0.270(3) 0.610(3) 0.686(3) 0.015(3) 1
B3 B3+ 1 a 0.375(4) 0.103(3) 0.622(3) 0.017(3) 1
B4 B3+ 1 a 0.211(3) 0.035(3) 0.999(2) 0.011(3) 1
O1 O2- 1 a 0.109(2) 0.2048(17) 0.6037(14) 0.014(2) 1
O2 O2- 1 a 0.918(2) 0.105(2) 0.0121(16) 0.022(2) 1
O3 O2- 1 a 0.4212(19) 0.4385(17) 0.0740(14) 0.012(2) 1
O4 O2- 1 a 0.577(3) 0.507(2) 0.6504(16) 0.038(3) 1
O5 O2- 1 a 0.0787(18) 0.6033(14) 0.8779(12) 0.0075(19) 1
O6 O2- 1 a -0.122(3) 0.584(3) 0.2275(18) 0.034(3) 1
O7 O2- 1 a 0.169(2) 0.7060(18) 0.5337(15) 0.011(2) 1
O8 O2- 1 a 0.336(2) -0.0561(18) 0.1472(15) 0.018(2) 1
O9 O2- 1 a 0.448(2) 0.0307(16) 0.8054(13) 0.012(2) 1
O10 O2- 1 a 0.627(2) 0.050(3) 0.4577(18) 0.031(4) 1
#End of TTdata_249215-ICSD