
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_200079-ICSD
_database_code_ICSD 200079
_audit_creation_date 1980-01-01
_audit_update_record 2013-02-01
_chemical_name_common 'Hexalithium ytterbium borate'
_chemical_formula_structural 'Li6 Yb (B O3)3'
_chemical_formula_sum 'B3 Li6 O9 Yb1'
_chemical_name_structure_type Li6HoB3O9
_exptl_crystal_density_diffrn 3.52
_citation_title
'Crystal structure of the double lithium ytterbium orthoborate Li6 Yb (B O3)3'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary Kristallografiya 1977 22 389 392 KRISAJ
loop_
_citation_author_citation_id
_citation_author_name
primary 'Abdullaev, G.K.'
primary 'Mamedov, H.S.'
_cell_length_a 7.115(2)
_cell_length_b 6.578(2)
_cell_length_c 16.324(5)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 105.06(3)
_cell_volume 737.76
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P 1 1 21/b'
_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
Yb3+ 3
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_B_iso_or_equiv
_atom_site_occupancy
Yb1 Yb3+ 4 e 0.08014(1) 0.15376(1) 0.19024(4) 0.10(3) 1.
O1 O2- 4 e 0.2765(2) 0.2299(2) 0.0689(1) 0.31(3) 1.
O2 O2- 4 e 0.4205(2) 0.2712(2) 0.1977(1) 0.53(3) 1.
O3 O2- 4 e 0.6063(2) 0.4239(2) 0.0787(1) 0.53(3) 1.
O4 O2- 4 e 0.1461(2) 0.3403(2) 0.3144(1) 0.44(3) 1.
O5 O2- 4 e 0.0113(2) 0.4678(2) 0.1745(1) 0.54(3) 1.
O6 O2- 4 e 0.0908(2) 0.1777(2) 0.4498(1) 0.66(3) 1.
O7 O2- 4 e 0.4637(2) 0.5869(2) 0.5894(1) 0.61(3) 1.
O8 O2- 4 e 0.2612(2) 0.4380(2) 0.7022(1) 0.69(3) 1.
O9 O2- 4 e 0.1199(2) 0.4551(2) 0.5749(1) 0.71(3) 1.
B1 B3+ 4 e 0.4365(3) 0.3111(3) 0.1141(1) 0.32(3) 1.
B2 B3+ 4 e 0.0851(3) 0.1597(3) 0.3651(1) 0.67(3) 1.
B3 B3+ 4 e 0.2855(3) 0.5022(3) 0.6194(1) 0.29(3) 1.
Li1 Li1+ 4 e 0.0769(4) 0.6825(4) 0.5062(2) 0.82(3) 1.
Li2 Li1+ 4 e 0.3087(4) 0.4501(4) 0.4701(2) 1.63(3) 1.
Li3 Li1+ 4 e 0.7158(4) 0.8629(4) 0.2941(2) 0.58(3) 1.
Li4 Li1+ 4 e 0.1402(4) 0.1128(4) 0.5569(2) 2.61(3) 1.
Li5 Li1+ 4 e 0.4051(4) 0.4681(4) 0.2972(2) 1.42(3) 1.
Li6 Li1+ 4 e 0.5402(4) 0.1652(4) 0.4685(2) 1.25(3) 1.
#End of TTdata_200079-ICSD