data_global _amcsd_formula_title 'LiBO2' loop_ _publ_author_name 'Marezio M' 'Remeika J P' _journal_name_full 'Journal of Chemical Physics' _journal_volume 44 _journal_year 1966 _journal_page_first 3348 _journal_page_last 3353 _publ_section_title ; Polymorphism of LiMO2 compounds and high-pressure single-crystal synthetis of LiBO2 Note: this is the gamma phase, synthesized at 15 kbar and 950 C ; _database_code_amcsd 0012985 _chemical_formula_sum 'Li B O2' _cell_length_a 4.1961 _cell_length_b 4.1961 _cell_length_c 6.5112 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 114.644 _exptl_crystal_density_diffrn 2.882 _symmetry_space_group_name_H-M 'I -4 2 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-y,-x,3/4+z' '-y,1/2-x,1/4+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,1/2+y,1/4-z' '1/2-x,+y,3/4-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '1/2+y,x,3/4+z' '+y,1/2+x,1/4+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'x,1/2-y,1/4-z' '1/2+x,-y,3/4-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Li 0.00000 0.00000 0.50000 B 0.00000 0.00000 0.00000 O 0.15740 0.25000 0.12500 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Li 0.01017 0.01017 0.02255 0.00000 0.00000 0.00000 B 0.00348 0.00348 0.00322 0.00000 0.00000 0.00000 O 0.00348 0.00384 0.00558 0.00000 0.00000 -0.00042