#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011596.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_2011596 _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 K B4 O7' _chemical_formula_sum 'B4 K Li O7' _chemical_formula_weight 201.28 _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 8.4915(12) _cell_length_b 11.1454(13) _cell_length_c 12.6558(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1197.8(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 2.233 _exptl_crystal_density_meas 2.19 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 K1 .80757(5) .62347(3) .30141(3) .02424(10) Uani d . 1 . . K K2 .14117(4) .54328(4) .59747(3) .02168(9) Uani d . 1 . . K B1 .89264(18) .36599(15) .48874(13) .0090(3) Uani d . 1 . . B B2 .7082(2) .51670(15) .56554(13) .0108(3) Uani d . 1 . . B B3 .5150(2) .63624(15) .65814(13) .0109(3) Uani d . 1 . . B B4 .4948(2) .61801(16) .46273(13) .0127(3) Uani d . 1 . . B B5 .4423(2) .75218(15) .30763(14) .0121(3) Uani d . 1 . . B B6 .2794(2) .57237(15) .33415(14) .0116(3) Uani d . 1 . . B B7 .08840(19) .39616(14) .34085(13) .0090(3) Uani d . 1 . . B B8 .1572(2) .27084(14) .49550(12) .0087(3) Uani d . 1 . . B Li1 .4319(3) .3569(3) .3821(2) .0163(6) Uani d . 1 . . Li Li2 .7600(4) .3306(3) .2998(2) .0212(6) Uani d . 1 . . Li O1 .01048(13) .28548(10) .53693(9) .0118(2) Uani d . 1 . . O O2 .76089(13) .29504(10) .44590(8) .0113(2) Uani d . 1 . . O O3 .95888(13) .43721(10) .40457(9) .0136(2) Uani d . 1 . . O O4 .83425(12) .44373(10) .57531(8) .0122(2) Uani d . 1 . . O O5 .64988(13) .56550(10) .66018(8) .0142(2) Uani d . 1 . . O O6 .44191(14) .66384(11) .56678(9) .0163(2) Uani d . 1 . . O O7 .63568(14) .54263(11) .47334(8) .0161(2) Uani d . 1 . . O O8 .36794(14) .54105(10) .41977(8) .0151(2) Uani d . 1 . . O O9 .53240(13) .71772(11) .39267(9) .0163(2) Uani d . 1 . . O O10 .46795(14) .84825(10) .24945(9) .0134(2) Uani d . 1 . . O O11 .30894(15) .67984(11) .28246(10) .0188(2) Uani d . 1 . . O O12 .16686(13) .50085(10) .29274(9) .0146(2) Uani d . 1 . . O O13 .03543(15) .31903(10) .25193(9) .0174(2) Uani d . 1 . . O O14 .20173(12) .32249(10) .40197(9) .0121(2) 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 K1 .0295(2) .01566(16) .02753(19) .00171(15) .01122(16) .00185(14) K2 .01755(16) .02517(18) .02230(17) -.00122(14) .00258(14) -.00714(15) B1 .0057(7) .0116(7) .0096(7) .0002(5) .0000(5) .0011(6) B2 .0092(7) .0131(7) .0102(7) -.0003(6) .0015(6) -.0002(6) B3 .0100(7) .0110(7) .0118(7) -.0007(6) .0012(6) -.0006(6) B4 .0122(8) .0156(8) .0103(7) .0018(6) -.0032(6) .0009(6) B5 .0102(7) .0137(7) .0123(7) -.0006(6) -.0001(6) .0004(6) B6 .0091(7) .0152(7) .0104(7) -.0003(6) .0005(6) .0021(6) B7 .0061(6) .0110(7) .0099(6) -.0010(5) -.0005(5) .0026(5) B8 .0085(7) .0087(6) .0088(6) -.0005(5) -.0006(5) -.0001(5) Li1 .0169(13) .0181(14) .0138(13) .0022(11) .0051(10) .0024(10) Li2 .0213(15) .0293(15) .0128(13) -.0051(12) -.0025(11) .0027(12) O1 .0083(5) .0145(5) .0128(5) .0023(4) .0023(4) .0055(4) O2 .0109(5) .0135(5) .0094(5) -.0045(4) -.0006(4) .0017(4) O3 .0109(5) .0136(5) .0162(5) .0038(4) .0059(4) .0067(4) O4 .0105(5) .0146(5) .0114(5) .0034(4) -.0018(4) -.0019(4) O5 .0122(5) .0213(6) .0091(4) .0069(4) -.0005(4) -.0016(4) O6 .0148(5) .0214(6) .0126(5) .0076(5) -.0020(4) -.0032(4) O7 .0168(5) .0230(6) .0086(4) .0098(5) -.0007(4) .0001(4) O8 .0180(5) .0145(5) .0129(5) -.0032(4) -.0054(4) .0038(4) O9 .0150(5) .0170(5) .0170(6) -.0025(4) -.0063(5) .0053(5) O10 .0151(6) .0136(5) .0116(5) -.0025(4) .0012(4) .0009(4) O11 .0165(5) .0200(6) .0201(6) -.0064(5) -.0084(5) .0108(5) O12 .0123(5) .0182(5) .0133(5) -.0059(4) -.0022(4) .0076(4) O13 .0272(7) .0126(5) .0123(5) .0035(5) -.0070(5) -.0003(4) O14 .0068(4) .0187(5) .0108(5) .0025(4) .0010(4) .0066(4) 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 1.4759(19) yes B1 O2 . 1.4734(19) yes B1 O3 . 1.4426(19) yes B1 O4 . 1.4822(19) yes B1 Li2 . 2.673(3) ? B1 K2 1_655 3.2019(17) ? B2 O4 . 1.3497(19) yes B2 O5 . 1.4057(19) yes B2 O7 . 1.3507(19) yes B2 K1 2_665 3.3720(17) ? B3 O5 . 1.391(2) yes B3 O6 . 1.348(2) yes B3 O13 2_565 1.357(2) yes B3 Li2 2_665 2.646(4) ? B3 K1 3_466 3.2461(17) ? B4 O6 . 1.482(2) yes B4 O7 . 1.468(2) yes B4 O8 . 1.480(2) yes B4 O9 . 1.457(2) yes B5 O9 . 1.375(2) yes B5 O10 . 1.318(2) yes B5 O11 . 1.426(2) yes B5 Li2 4_655 2.358(4) ? B5 K2 3_566 3.0810(18) ? B6 O8 . 1.3643(19) yes B6 O11 . 1.388(2) yes B6 O12 . 1.350(2) yes B6 Li1 . 2.795(3) ? B6 K2 2_564 3.3299(18) ? B7 O3 1_455 1.4385(19) yes B7 O12 . 1.4751(19) yes B7 O13 . 1.486(2) yes B7 O14 . 1.4828(19) yes B7 K1 1_455 3.5148(17) ? B8 O1 . 1.3616(19) yes B8 O2 3_456 1.3653(19) yes B8 O14 . 1.3695(19) yes Li1 O1 3_556 2.004(3) yes Li1 O8 . 2.176(3) yes Li1 O10 4_645 1.872(3) yes Li1 O14 . 2.007(3) yes Li1 Li2 . 2.989(4) ? Li1 K2 2_564 3.820(3) ? Li1 K1 4_645 4.037(3) ? Li2 O2 . 1.891(3) yes Li2 O3 . 2.454(3) yes Li2 O5 2_664 2.247(3) yes Li2 O10 4_645 2.043(3) yes Li2 O11 4_645 2.062(3) yes Li2 B5 4_645 2.358(4) ? Li2 O13 1_655 2.420(3) yes Li2 B3 2_664 2.646(4) ? K1 O3 . 2.7685(11) yes K1 O4 2_664 3.1937(12) yes K1 O5 2_664 2.7859(12) yes K1 O6 3_566 3.1150(12) yes K1 O7 . 2.7707(12) yes K1 O9 . 2.8102(13) yes K1 O13 4_655 2.6427(13) yes K1 B3 3_566 3.2462(17) ? K1 Li2 . 3.289(3) ? K1 O12 1_655 3.3449(13) ? K1 B4 . 3.3505(18) ? K1 B2 2_664 3.3719(17) ? K2 O1 . 3.1740(13) yes K2 O3 1_455 3.1231(13) yes K2 O4 1_455 2.8464(12) yes K2 O6 . 2.9117(14) yes K2 O8 . 2.9609(12) yes K2 O9 3_466 2.8221(13) yes K2 O10 3_466 2.7162(12) yes K2 O12 2_565 3.0010(12) yes K2 B5 3_466 3.0811(18) ? K2 B1 1_455 3.2018(17) ? K2 B8 . 3.3021(16) ? K2 B6 2_565 3.3299(18) ?