#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011597.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2011597 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1413 _journal_page_last 1415 _publ_section_title ; Lithium potassium borate and lithium rubidium borate: new nonlinear optical crystals ; loop_ _publ_author_name 'Ono, Yasuhiro' 'Nakaya, Michiko' 'Kajitani, Tsuyoshi' 'Sugawara, Tamotsu' 'Watanabe, Noriko' 'Shiraishi, Hiroyuki' 'Komatsu, Ryuichi' _chemical_formula_moiety 'Li Rb B4 O7' _chemical_formula_sum 'B4 Li O7 Rb' _chemical_formula_weight 247.65 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 8.6257(12) _cell_length_b 11.2576(13) _cell_length_c 12.8531(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1248.1(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 2.637 _exptl_crystal_density_meas 2.63 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 Rb1 .79945(6) .62459(5) .29148(4) .02087(14) Uani d . 1 . . Rb Rb2 .13857(6) .53825(5) .59969(4) .02138(14) Uani d . 1 . . Rb B1 .8781(6) .3600(5) .4836(4) .0087(10) Uani d . 1 . . B B2 .7012(7) .5166(5) .5571(4) .0109(10) Uani d . 1 . . B B3 .5118(6) .6323(6) .6510(5) .0144(11) Uani d . 1 . . B B4 .4866(7) .6143(6) .4590(4) .0146(11) Uani d . 1 . . B B5 .4353(6) .7491(5) .3059(5) .0129(12) Uani d . 1 . . B B6 .2669(7) .5742(5) .3374(4) .0136(11) Uani d . 1 . . B B7 .0757(6) .3984(4) .3379(4) .0086(10) Uani d . 1 . . B B8 .1432(7) .2738(4) .4912(4) .0096(10) Uani d . 1 . . B Li1 .4272(11) .3554(8) .3814(7) .019(2) Uani d . 1 . . Li Li2 .7574(11) .3287(9) .3043(8) .021(2) Uani d . 1 . . Li O1 -.0033(4) .2839(3) .5311(3) .0114(7) Uani d . 1 . . O O2 .7468(4) .2872(3) .4487(3) .0117(7) Uani d . 1 . . O O3 .9356(4) .4233(3) .3942(3) .0170(8) Uani d . 1 . . O O4 .8252(4) .4422(3) .5666(3) .0135(8) Uani d . 1 . . O O5 .6496(4) .5681(3) .6501(3) .0154(8) Uani d . 1 . . O O6 .4376(4) .6583(3) .5614(3) .0164(8) Uani d . 1 . . O O7 .6255(4) .5381(3) .4677(2) .0163(7) Uani d . 1 . . O O8 .3620(4) .5393(3) .4167(3) .0172(7) Uani d . 1 . . O O9 .5231(4) .7143(3) .3902(3) .0156(8) Uani d . 1 . . O O10 .4660(4) .8392(3) .2457(3) .0132(7) Uani d . 1 . . O O11 .2990(4) .6803(3) .2852(3) .0178(8) Uani d . 1 . . O O12 .1462(5) .5096(3) .3030(3) .0245(9) Uani d . 1 . . O O13 .0426(6) .3292(4) .2426(3) .0312(11) Uani d . 1 . . O O14 .1867(4) .3259(3) .3997(3) .0124(7) Uani d . 1 . . O 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 Rb1 .0269(3) .0148(2) .0210(3) .0021(2) .0082(2) .0016(2) Rb2 .0172(2) .0245(3) .0225(3) -.0030(2) .0037(2) -.0082(2) B1 .007(2) .007(2) .012(2) .0025(19) .0018(19) .000(2) B2 .009(2) .010(3) .013(2) .000(2) -.001(2) .003(2) B3 .010(3) .017(3) .016(3) .003(2) .004(2) .001(3) B4 .014(3) .020(3) .010(3) .002(2) -.003(2) .003(2) B5 .006(2) .018(3) .015(3) .003(2) .001(2) -.004(2) B6 .010(3) .019(3) .012(3) .001(2) .002(2) .004(2) B7 .006(2) .007(3) .012(3) -.0001(19) .000(2) .002(2) B8 .012(2) .007(2) .009(2) -.002(2) .001(2) -.001(2) Li1 .025(5) .025(5) .006(4) .005(4) .003(4) .002(4) Li2 .022(5) .022(5) .020(5) .003(4) -.003(4) .002(4) O1 .0087(16) .0169(19) .0085(17) .0017(14) .0021(14) .0033(14) O2 .0098(16) .0177(18) .0077(16) -.0046(13) .0004(13) .0026(14) O3 .0103(16) .0200(18) .0208(18) .0077(14) .0085(17) .0120(16) O4 .0122(18) .0147(18) .0134(16) .0047(14) -.0019(13) -.0015(14) O5 .0179(18) .0190(18) .0094(16) .0069(16) -.0011(15) -.0026(14) O6 .0164(18) .021(2) .0121(17) .0052(16) .0009(15) -.0025(15) O7 .0175(17) .0224(19) .0090(16) .0096(17) -.0018(15) .0007(16) O8 .0232(16) .0125(16) .0160(18) -.0004(17) -.0101(16) .0044(15) O9 .0108(16) .0203(19) .0156(18) -.0023(14) -.0073(15) .0042(16) O10 .0151(17) .0172(19) .0073(16) -.0032(14) .0044(14) .0036(14) O11 .0147(16) .0191(18) .0196(18) -.0082(16) -.0057(17) .0124(16) O12 .0228(19) .024(2) .027(2) -.0109(17) -.0069(19) .0182(17) O13 .057(3) .021(2) .016(2) .018(2) -.017(2) -.0062(17) O14 .0086(15) .0190(17) .0098(15) .0031(13) .0009(15) .0061(14) 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 B1 O1 1_655 1.468(6) yes B1 O2 . 1.468(6) yes B1 O3 . 1.440(6) yes B1 O4 . 1.484(6) yes B1 Li2 . 2.553(11) ? B1 Rb2 1_655 3.362(5) ? B2 O4 . 1.364(6) yes B2 O5 . 1.402(6) yes B2 O7 . 1.343(6) yes B2 Rb1 2_665 3.407(5) ? B3 O5 . 1.391(7) yes B3 O6 . 1.349(7) yes B3 O13 2_565 1.340(7) yes B3 Li2 2_665 2.836(11) ? B3 Rb1 3_466 3.375(6) ? B3 Rb1 2_665 3.778(6) ? B4 O6 . 1.468(7) yes B4 O7 . 1.478(7) yes B4 O8 . 1.472(7) yes B4 O9 . 1.466(7) yes B5 O9 . 1.379(7) yes B5 O10 . 1.303(7) yes B5 O11 . 1.433(6) yes B5 Li2 4_655 2.360(11) ? B5 Rb2 3_566 3.206(6) ? B6 O8 . 1.367(6) yes B6 O11 . 1.398(6) yes B6 O12 . 1.345(7) yes B6 Rb2 2_564 3.406(6) ? B7 O3 1_455 1.437(6) yes B7 O12 . 1.462(6) yes B7 O13 . 1.478(7) yes B7 O14 . 1.488(6) yes B7 Rb1 1_455 3.538(5) ? B7 Rb1 4_645 3.664(5) ? B8 O1 . 1.369(7) yes B8 O2 3_456 1.367(6) yes B8 O14 . 1.366(6) yes Li1 O1 3_556 2.021(10) yes Li1 O8 . 2.193(10) yes Li1 O10 4_645 1.885(9) yes Li1 O14 . 2.114(10) yes Li1 Li2 . 3.031(13) ? Li1 Rb2 2_564 3.856(9) ? Li1 Rb1 4_645 3.938(10) ? Li2 O2 . 1.915(10) yes Li2 O3 . 2.198(10) yes Li2 O5 2_664 2.433(10) yes Li2 O10 4_645 2.035(10) yes Li2 O11 4_645 2.086(10) yes Li2 B5 4_645 2.360(11) ? Li2 O13 1_655 2.585(11) yes Li2 B3 2_664 2.836(11) ? Li2 Rb2 3_556 4.431(10) ? Rb1 O3 . 2.874(3) yes Rb1 O4 2_664 3.175(3) yes Rb1 O5 2_664 2.864(3) yes Rb1 O6 3_566 3.312(4) yes Rb1 O7 . 2.886(3) yes Rb1 O9 . 2.883(4) yes Rb1 O12 1_655 3.262(4) ? Rb1 O13 4_655 2.712(4) yes Rb1 O14 4_655 3.345(4) ? Rb1 Li2 . 3.355(10) ? Rb1 B3 3_566 3.375(6) ? Rb1 B2 2_664 3.407(5) ? Rb2 O1 . 3.236(4) yes Rb2 O3 1_455 3.423(4) yes Rb2 O4 1_455 2.942(3) yes Rb2 O6 . 2.953(4) yes Rb2 O8 . 3.041(4) yes Rb2 O9 3_466 2.961(4) yes Rb2 O10 3_466 2.840(4) yes Rb2 B5 3_466 3.206(6) ? Rb2 O12 2_565 3.251(4) yes Rb2 B8 . 3.288(5) ? Rb2 B1 1_455 3.362(5) ? Rb2 B6 2_565 3.406(6) ?