
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_96123-ICSD
_database_code_ICSD 96123
_audit_creation_date 2004-04-01
_chemical_name_common 'Hexalithium gadolinium tris(borate)'
_chemical_formula_structural 'Li6 Gd (B O3)3'
_chemical_formula_sum 'B3 Gd1 Li6 O9'
_chemical_name_structure_type Li6HoB3O9
_exptl_crystal_density_diffrn 3.24
_citation_title

;
Phase relations of the system (Li2 O) - (Gd2 O3) - (B2 O3) and the structure
of a new ternary compound
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Alloys and Compounds' 2003 348 314 318 JALCEU
loop_
_citation_author_citation_id
_citation_author_name
primary 'Zhang, Y.'
primary 'Chen, X.-L.'
primary 'Liang, J.-K.'
primary 'Xu, T.'
_cell_length_a 7.2277(2)
_cell_length_b 16.5057(5)
_cell_length_c 6.6933(2)
_cell_angle_alpha 90
_cell_angle_beta 105.3737(10)
_cell_angle_gamma 90
_cell_volume 769.93
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P 1 21/c 1'
_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
Gd3+ 3
Li1+ 1
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_B_iso_or_equiv
_atom_site_occupancy
Gd1 Gd3+ 4 e 0.0813(2) 0.3114(1) 0.1521(2) 1.4(1) 1.
Li1 Li1+ 4 e 0.0715(34) 0.5040(13) 0.1750(29) 1.5(2) 1.
Li2 Li1+ 4 e 0.5544(27) 0.4679(11) 0.6794(22) 2.0(1) 1.
Li3 Li1+ 4 e 0.7184(29) 0.2056(15) 0.8692(24) 1.8(2) 1.
Li4 Li1+ 4 e 0.3257(36) 0.4630(13) 0.9666(29) 1.5(1) 1.
Li5 Li1+ 4 e 0.4566(33) 0.2980(12) 0.9421(27) 1.2(1) 1.
Li6 Li1+ 4 e 0.8925(26) 0.0571(9) 0.9670(21) 1.3(1) 1.
B1 B3+ 4 e 0.4353(23) 0.3806(9) 0.3125(21) 1.6(3) 1.
B2 B3+ 4 e 0.6970(23) 0.1244(8) 0.4975(20) 1.5(2) 1.
B3 B3+ 4 e 0.0821(23) 0.1545(8) 0.1566(21) 1.0(1) 1.
O1 O2- 4 e 0.5883(12) 0.4127(4) 0.4352(10) 1.2(1) 1.
O2 O2- 4 e 0.4239(12) 0.2907(5) 0.2875(10) 1.3(3) 1.
O3 O2- 4 e 0.2865(12) 0.0631(5) 0.7428(11) 1.3(2) 1.
O4 O2- 4 e 0.5199(12) 0.0959(5) 0.4127(12) 1.4(2) 1.
O5 O2- 4 e 0.7225(13) 0.2969(5) 0.0270(11) 1.2(3) 1.
O6 O2- 4 e 0.8508(17) 0.0731(6) 0.5199(14) 1.5(2) 1.
O7 O2- 4 e 0.0992(16) 0.0701(5) 0.1860(1) 1.6(1) 1.
O8 O2- 4 e 0.1486(11) 0.1967(6) 0.3461(10) 1.0(2) 1.
O9 O2- 4 e -0.0196(11) 0.3255(5) 0.4635(9) 1.1(3) 1.
#End of TTdata_96123-ICSD