#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011299.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_2011299 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1059 _journal_page_last 1061 _publ_section_title ; Rb~3~Ti~3~Te~11~ ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Huang, Fu Qiang' 'Ibers, James A.' _chemical_formula_sum 'Rb3 Te11 Ti3' _[local]_cod_chemical_formula_sum_orig 'Rb3 Ti3 Te11' _chemical_formula_weight 1803.71 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.5757(6) _cell_length_b 15.0449(8) _cell_length_c 14.7710(8) _cell_angle_alpha 90.00 _cell_angle_beta 92.9540(10) _cell_angle_gamma 90.00 _cell_volume 2347.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _exptl_crystal_density_diffrn 5.104 _diffrn_ambient_temperature 153(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 Rb1 .22720(6) .88028(4) .94126(5) .02286(14) Uani d . 1 . . Rb Rb2 .07671(6) .02884(4) .64715(4) .02243(14) Uani d . 1 . . Rb Rb3 .04867(6) .60968(4) .12268(4) .01974(13) Uani d . 1 . . Rb Ti1 .03002(10) .69799(7) .68106(7) .0118(2) Uani d . 1 . . Ti Ti2 .27666(10) .81231(7) .32332(7) .0123(2) Uani d . 1 . . Ti Ti3 .17981(10) .78428(7) .52232(7) .0127(2) Uani d . 1 . . Ti Te1 .23853(4) .94033(3) .45499(3) .01429(9) Uani d . 1 . . Te Te2 .24997(4) .79162(3) .69629(3) .01615(9) Uani d . 1 . . Te Te3 .40782(4) .69432(3) .05058(3) .01407(9) Uani d . 1 . . Te Te4 .89663(4) .79841(3) .95807(3) .01462(9) Uani d . 1 . . Te Te5 .36933(4) .03077(3) .77632(3) .01612(9) Uani d . 1 . . Te Te6 .39242(4) .10429(3) .97551(3) .01427(9) Uani d . 1 . . Te Te7 .87760(4) .84099(3) .73503(3) .01444(9) Uani d . 1 . . Te Te8 .09577(4) .84976(3) .18370(3) .01563(9) Uani d . 1 . . Te Te9 .33057(4) .93481(2) .18890(3) .01362(9) Uani d . 1 . . Te Te10 .04068(4) .66280(3) .87110(3) .01487(9) Uani d . 1 . . Te Te11 .55349(4) .78566(3) .86679(3) .01403(9) Uani d . 1 . . Te 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 .0214(3) .0248(3) .0226(3) -.0057(3) .0034(3) .0022(3) Rb2 .0167(3) .0306(3) .0201(3) .0057(2) .0013(3) -.0013(3) Rb3 .0181(3) .0203(3) .0210(3) .0023(2) .0035(2) .0003(2) Ti1 .0094(5) .0133(5) .0127(5) .0007(4) .0015(4) .0010(4) Ti2 .0105(5) .0145(5) .0120(5) .0003(4) .0014(4) .0009(4) Ti3 .0113(5) .0147(5) .0123(5) -.0014(4) .0017(4) .0011(4) Te1 .01440(18) .01335(19) .0154(2) -.00060(14) .00392(16) -.00033(15) Te2 .01317(18) .0223(2) .01300(19) -.00609(15) .00099(16) -.00067(16) Te3 .01136(18) .01655(19) .0144(2) -.00159(14) .00132(15) -.00214(15) Te4 .01220(18) .0181(2) .0137(2) -.00330(15) .00256(15) -.00246(15) Te5 .01535(19) .0160(2) .0172(2) -.00479(15) .00231(16) -.00160(15) Te6 .01431(19) .01284(19) .0160(2) .00060(14) .00413(16) .00135(15) Te7 .01282(18) .01384(19) .0171(2) .00020(14) .00478(16) -.00030(15) Te8 .01201(18) .0203(2) .0145(2) .00017(15) -.00062(15) .00057(16) Te9 .01337(18) .01392(19) .01378(19) .00110(14) .00270(15) .00087(14) Te10 .01063(18) .0207(2) .01330(19) -.00037(15) .00075(15) .00300(15) Te11 .01170(18) .0183(2) .01216(19) .00237(14) .00094(15) .00062(15) 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 Rb1 Te5 1_565 3.7012(8) yes Rb1 Te3 1_556 3.7101(8) yes Rb1 Te4 1_455 3.7270(8) yes Rb1 Te6 1_565 3.8179(8) yes Rb1 Te9 1_556 3.8518(8) yes Rb1 Te2 . 3.8756(8) yes Rb1 Te10 . 3.9319(8) yes Rb1 Te8 1_556 3.9345(8) yes Rb1 Te11 . 3.9415(8) yes Rb1 Te6 3_667 4.1518(8) yes Rb1 Rb2 1_565 5.0685(10) ? Rb1 Rb3 1_556 5.2765(9) ? Rb2 Te5 . 3.5510(8) yes Rb2 Te1 3_566 3.6177(8) yes Rb2 Te1 1_545 3.6413(8) yes Rb2 Te8 3_566 3.6572(8) yes Rb2 Te7 1_445 3.7932(8) yes Rb2 Te3 2_545 3.8476(8) yes Rb2 Te3 4_566 4.0293(8) yes Rb2 Te2 1_545 4.0602(8) yes Rb2 Te11 2_546 4.1034(8) yes Rb2 Ti3 1_545 4.2817(13) ? Rb2 Rb2 3_556 4.6428(13) ? Rb2 Rb1 1_545 5.0685(10) ? Rb3 Te1 2_545 3.6248(7) yes Rb3 Te5 4_565 3.6954(8) yes Rb3 Te2 4_575 3.7040(7) yes Rb3 Te8 . 3.7498(8) yes Rb3 Te10 1_554 3.7978(8) yes Rb3 Te7 4_575 3.8485(8) yes Rb3 Te11 4_575 3.9324(8) yes Rb3 Te9 2_545 3.9915(7) yes Rb3 Te4 1_454 4.0196(8) yes Rb3 Te1 4_575 4.0770(8) yes Rb3 Te3 . 4.1953(8) yes Rb3 Te10 3_566 4.2091(8) yes Ti1 Te2 . 2.7187(11) yes Ti1 Te3 4_576 2.7844(11) yes Ti1 Te5 2_556 2.7910(11) yes Ti1 Te7 1_455 2.8275(11) yes Ti1 Te10 . 2.8531(11) yes Ti1 Te6 2_556 2.8644(11) yes Ti1 Te9 4_576 2.9121(11) yes Ti1 Ti3 . 3.1741(15) ? Ti2 Te1 . 2.7813(11) yes Ti2 Te9 . 2.7893(11) yes Ti2 Te8 . 2.7970(11) yes Ti2 Te4 4_575 2.8435(11) yes Ti2 Te10 4_675 2.8691(11) yes Ti2 Te7 4_575 2.8815(11) yes Ti2 Te11 4_575 2.8829(11) yes Ti2 Ti3 . 3.1903(15) ? Ti3 Te1 . 2.6363(11) yes Ti3 Te2 . 2.6399(12) yes Ti3 Te11 4_575 2.8024(11) yes Ti3 Te6 2_556 2.8143(11) yes Ti3 Te4 4_575 2.8162(12) yes Ti3 Te3 4_576 2.9454(11) yes Ti3 Rb2 1_565 4.2817(13) ? Ti3 Rb3 4_676 4.4005(13) ? Te1 Rb2 3_566 3.6177(8) ? Te1 Rb3 2 3.6248(7) ? Te1 Rb2 1_565 3.6413(8) ? Te1 Rb3 4_676 4.0770(8) ? Te2 Rb3 4_676 3.7040(8) ? Te2 Rb2 1_565 4.0602(8) ? Te3 Ti1 4_675 2.7844(11) ? Te3 Te7 4_575 2.8103(6) yes Te3 Ti3 4_675 2.9454(11) ? Te3 Rb1 1_554 3.7101(8) ? Te3 Rb2 2 3.8476(8) ? Te3 Rb2 4_665 4.0293(8) ? Te4 Ti3 4_676 2.8162(12) ? Te4 Ti2 4_676 2.8435(11) ? Te4 Te10 1_655 2.8870(6) yes Te4 Rb1 1_655 3.7270(8) ? Te4 Rb3 1_656 4.0196(8) ? Te5 Ti1 2_546 2.7910(11) ? Te5 Te10 2_546 3.1316(6) yes Te5 Te6 . 3.1411(6) yes Te5 Te9 3_666 3.2306(6) yes Te5 Rb3 4_666 3.6954(8) ? Te5 Rb1 1_545 3.7012(8) ? Te6 Ti3 2_546 2.8143(11) ? Te6 Ti1 2_546 2.8644(11) ? Te6 Te11 3_667 2.8909(6) yes Te6 Rb1 1_545 3.8179(8) ? Te6 Rb1 3_667 4.1518(8) ? Te7 Te3 4_676 2.8103(6) ? Te7 Ti1 1_655 2.8275(11) ? Te7 Ti2 4_676 2.8815(11) ? Te7 Rb2 1_665 3.7932(8) ? Te7 Rb3 4_676 3.8485(8) ? Te8 Te9 . 2.7910(6) yes Te8 Rb2 3_566 3.6572(8) ? Te8 Rb1 1_554 3.9345(8) ? Te9 Ti1 4_675 2.9121(11) ? Te9 Te5 3_666 3.2306(6) ? Te9 Rb1 1_554 3.8518(8) ? Te9 Rb3 2 3.9915(7) ? Te10 Ti2 4_576 2.8691(11) ? Te10 Te4 1_455 2.8870(6) ? Te10 Te5 2_556 3.1316(6) ? Te10 Rb3 1_556 3.7978(8) ? Te10 Rb3 3_566 4.2091(8) ? Te11 Ti3 4_676 2.8024(11) ? Te11 Ti2 4_676 2.8829(11) ? Te11 Te6 3_667 2.8909(6) ? Te11 Rb3 4_676 3.9324(8) ? Te11 Rb2 2_556 4.1034(8) ? _cod_database_code 2011299