data_2012737 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first i74 _journal_page_last i75 _publ_section_title ; Dilithium barium diphosphate ; loop_ _publ_author_name 'Dridi, Nezha' 'Arbib, E.' 'Boukhari, Ali' 'Holt, Elizabeth M.' _chemical_name_common 'Lithium Barium Diphosphate' _chemical_formula_sum 'Ba Li2 O7 P2' _chemical_formula_structural 'Li2 Ba P2 O7' _chemical_formula_iupac 'Li2 Ba P2 O7' _chemical_formula_weight 325.16 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 7.147(8) _cell_length_b 12.283(14) _cell_length_c 14.016(16) _cell_angle_alpha 90 _cell_angle_beta 90.49(7) _cell_angle_gamma 90 _cell_volume 1230(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.511 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ba1 0.18368(5) 0.47348(5) 0.12094(3) 0.0155(3) Uani d . 1 . . Ba P1 0.6788(2) 0.3963(2) 0.11960(12) 0.0119(5) Uani d . 1 . . P P2 0.7188(3) 0.63112(19) 0.13469(15) 0.0127(5) Uani d . 1 . . P O11 0.5043(8) 0.3262(6) 0.1341(4) 0.0165(12) Uani d . 1 . . O O12 0.7612(8) 0.3761(6) 0.0211(4) 0.0187(13) Uani d . 1 . . O O13 0.8270(7) 0.3908(6) 0.1996(4) 0.0168(12) Uani d . 1 . . O O14 0.5897(8) 0.5199(5) 0.1230(5) 0.0196(16) Uani d . 1 . . O O21 0.5861(7) 0.7251(6) 0.1115(4) 0.0193(13) Uani d . 1 . . O O22 0.8774(8) 0.6132(6) 0.0647(5) 0.0206(13) Uani d . 1 . . O O23 0.7808(8) 0.6350(6) 0.2403(4) 0.0208(14) Uani d . 1 . . O Li1 0.0000 0.270(2) 0.2500 0.025(5) Uani d S 1 . . Li Li2 0.0000 0.264(2) 0.7500 0.017(5) Uani d S 1 . . Li Li3 -0.0289(18) 0.2659(16) -0.0086(10) 0.021(3) Uani d . 1 . . Li 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 Ba1 0.0126(4) 0.0218(6) 0.0120(4) 0.00131(12) -0.0013(2) 0.00076(15) P1 0.0106(9) 0.0157(15) 0.0093(10) 0.0006(5) -0.0009(6) -0.0001(7) P2 0.0088(7) 0.0157(13) 0.0136(9) 0.0012(6) -0.0023(6) 0.0002(8) O11 0.016(2) 0.020(4) 0.014(2) -0.007(2) 0.0012(17) 0.003(2) O12 0.016(2) 0.020(4) 0.020(3) 0.0018(19) 0.004(2) -0.002(3) O13 0.012(2) 0.025(4) 0.013(3) 0.0017(18) -0.0070(17) -0.002(2) O14 0.009(2) 0.027(5) 0.022(3) 0.0008(18) -0.005(2) -0.015(3) O21 0.012(2) 0.027(4) 0.019(3) 0.008(2) -0.0033(17) -0.005(3) O22 0.015(2) 0.019(4) 0.028(3) -0.0020(19) 0.006(2) -0.003(3) O23 0.022(3) 0.025(4) 0.015(3) -0.002(2) -0.007(2) 0.003(3) Li1 0.034(11) 0.022(16) 0.019(10) 0.000 0.000(7) 0.000 Li2 0.005(6) 0.023(14) 0.024(10) 0.000 -0.001(6) 0.000 Li3 0.014(4) 0.041(11) 0.009(5) 0.011(5) -0.005(4) -0.014(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ba1 O13 2_655 2.714(7) yes Ba1 O12 5_665 2.747(7) yes Ba1 O23 2_655 2.788(7) yes Ba1 O22 5_665 2.842(8) yes Ba1 O22 1_455 2.886(7) yes Ba1 O11 . 2.924(7) yes Ba1 O14 . 2.957(7) yes Ba1 O13 1_455 2.965(6) yes Ba1 O21 3_445 3.132(8) yes P1 O12 . 1.526(7) yes P1 O11 . 1.530(6) yes P1 O13 . 1.538(5) yes P1 O14 . 1.647(7) yes P2 O22 . 1.522(6) yes P2 O21 . 1.527(7) yes P2 O23 . 1.542(6) yes P2 O14 . 1.656(7) yes Li1 O13 2_655 2.05(2) yes Li1 O13 1_455 2.05(2) yes Li1 O21 3_445 2.116(10) yes Li1 O21 4_545 2.116(10) yes Li1 O23 4_545 2.61(2) yes Li1 O23 3_445 2.61(2) yes Li2 O11 8_456 1.966(15) yes Li2 O11 7_556 1.966(15) yes Li2 O23 5_666 2.002(17) yes Li2 O23 6_466 2.002(17) yes Li3 O21 3_445 1.932(15) yes Li3 O22 5_665 2.00(2) yes Li3 O12 1_455 2.066(16) yes Li3 O11 7 2.101(16) yes Li3 O12 7 2.41(2) yes