
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_237524-ICSD
_database_code_ICSD 237524
_audit_creation_date 2015-02-01
_chemical_name_common 'Trilithium copper triborate'
_chemical_formula_structural 'Li3 Cu B3 O7'
_chemical_formula_sum 'B3 Cu1 Li3 O7'
_exptl_crystal_density_diffrn 2.78
_diffrn_ambient_temperature 296.
_citation_title

;
New lithium copper borates with B O3 triangles: Li6 Cu B4 O10, Li3 Cu B3 O7,
Li8 Cu7 B14 O32, and Li2 Cu9 B12 O28
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Inorganic Chemistry' 2013 52 13974 13983 INOCAJ
loop_
_citation_author_citation_id
_citation_author_name
primary 'Kuratieva, N.V.'
primary 'Banki, M.'
primary 'Tsirlin, A.A.'
primary 'Eckert, J.'
primary 'Ehrenberg, H.'
primary 'Mikhailova, D.'
_cell_length_a 3.313(2)
_cell_length_b 8.756(5)
_cell_length_c 9.485(6)
_cell_angle_alpha 84.59(5)
_cell_angle_beta 88.70(5)
_cell_angle_gamma 85.06(5)
_cell_volume 272.87
_cell_formula_units_Z 2
_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
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
Cu1 Cu2+ 2 i 0.10474(10) 0.15947(4) 0.46268(3) 0.00979(9) 1.
O1 O2- 2 i 0.4123(5) 0.29908(18) 0.55218(17) 0.0118(4) 1.
O2 O2- 2 i 0.1705(5) 0.99842(19) 0.61395(17) 0.0134(4) 1.
O3 O2- 2 i 0.9746(5) 0.70391(18) 0.70747(16) 0.0098(3) 1.
O4 O2- 2 i 0.5237(5) 0.40630(18) 0.77002(16) 0.0101(3) 1.
O5 O2- 2 i 0.4053(5) 0.14757(19) 0.78424(16) 0.0114(4) 1.
O6 O2- 2 i 0.2289(5) 0.89403(19) 0.85182(17) 0.0119(4) 1.
O7 O2- 2 i 0.9877(5) 0.66894(18) 0.95904(16) 0.0098(3) 1.
B1 B3+ 2 i 0.4468(8) 0.2904(3) 0.6954(3) 0.0090(5) 1.
B2 B3+ 2 i 0.2644(8) 0.0130(3) 0.7480(3) 0.0091(5) 1.
B3 B3+ 2 i 0.0499(8) 0.7533(3) 0.8364(3) 0.0084(5) 1.
Li1 Li1+ 2 i 0.4897(14) 0.4111(5) 0.3622(5) 0.0174(9) 1.
Li2 Li1+ 2 i 0.5325(13) 0.2421(5) 0.9574(4) 0.0172(9) 1.
Li3 Li1+ 2 i 0.9842(13) 0.4722(5) 0.8673(4) 0.0148(9) 1.
#End of TTdata_237524-ICSD