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data_415201-ICSD
_database_code_ICSD 415201
_audit_creation_date 2006-10-01
_chemical_name_common 'Lithium triborate'
_chemical_formula_structural 'B3 Li O5'
_chemical_formula_sum 'B3 Li1 O5'
_chemical_name_structure_type LiB3O5
_exptl_crystal_density_diffrn 2.47
_citation_title 'Li B3 O5 crystal structure at 20, 227, and 377 degree C'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 2005 178 2987 2997 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'Shepelev, Yu.F.'
primary 'Bubnova, R.S.'
primary 'Filatov, S.K.'
primary 'Sennova, N.A.'
primary 'Pilneva, N.A.'
_cell_length_a 8.444(5)
_cell_length_b 7.378(4)
_cell_length_c 5.146(3)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 320.59
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P n a 21'
_space_group_IT_number 33
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x+1/2, -y+1/2, z'
2 '-x+1/2, y+1/2, z+1/2'
3 '-x, -y, z+1/2'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
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
Li1 Li1+ 4 a .41196(18) .56689(16) . 1.632(21) 1.
B1 B3+ 4 a .50983(6) .83545(6) .3525(3) .547(6) 1.
B2 B3+ 4 a .69434(5) .05688(5) .5489(3) .444(5) 1.
B3 B3+ 4 a .65725(5) .75137(6) .7321(3) .485(5) 1.
O1 O2- 4 a .58671(4) .99559(4) .3450(3) .681(4) 1.
O2 O2- 4 a .38351(4) .79517(4) .1966(3) .613(4) 1.
O3 O2- 4 a .55827(4) .70208(4) .5279(3) .648(4) 1.
O4 O2- 4 a .73880(4) .90976(4) .7332(3) .526(4) 1.
O5 O2- 4 a .66116(4) .62494(4) .9268(3) .614(4) 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_beta_11
_atom_site_aniso_beta_22
_atom_site_aniso_beta_33
_atom_site_aniso_beta_12
_atom_site_aniso_beta_13
_atom_site_aniso_beta_23
Li1 Li1+ .00762(18) .00367(12) .01815(44) .00169(24) -.00822(40) -.00297(42)
B1 B3+ .00206(5) .00223(4) .00536(9) .00008(7) -.00153(10) .00033(12)
B2 B3+ .00146(4) .00169(4) .00516(10) -.00023(6) .00039(10) .00130(10)
B3 B3+ .00157(4) .00185(4) .00572(10) -.00013(6) -.00057(10) .00167(11)
O1 O2- .00297(3) .00241(3) .00633(7) -.00138(5) -.00357(8) .00177(8)
O2 O2- .00218(3) .00201(3) .00736(7) -.00009(5) -.00315(7) -.00016(8)
O3 O2- .00281(3) .00192(3) .00685(7) -.00060(5) -.00383(7) .00131(8)
O4 O2- .00199(3) .00166(3) .00614(7) -.00077(5) -.00164(7) .00205(8)
O5 O2- .00166(3) .00248(3) .00782(8) -.00030(5) -.00171(7) .00449(8)
#End of TTdata_415201-ICSD