#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/26/2012601.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_2012601 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first i29 _journal_page_last i30 _publ_section_title ; Barium tetraphosphate ; loop_ _publ_author_name 'Bennazha, Jamal' 'Boukhari, Ali' 'Holt, Elizabeth M.' _chemical_name_common 'Barium tetraphosphate' _chemical_formula_moiety 'Ba3 O13 P4' _chemical_formula_sum 'Ba3 O13 P4' _chemical_formula_iupac 'Ba3 P4 O13' _chemical_formula_weight 743.90 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.5570(10) _cell_length_b 8.6180(10) _cell_length_c 10.5820(10) _cell_angle_alpha 108.260(10) _cell_angle_beta 104.500(10) _cell_angle_gamma 102.370(10) _cell_volume 600.65(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 4.113 _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 .5000 .0000 .0000 .01144(13) Uani d S 1 . . Ba Ba2 .0000 .0000 -.5000 .01131(13) Uani d S 1 . . Ba Ba3 .36448(4) -.22221(4) .27035(3) .01034(12) Uani d . 1 . . Ba Ba4 -.14908(4) -.22935(4) -.23031(3) .00975(12) Uani d . 1 . . Ba P1 .67328(18) -.79731(16) .36439(13) .0085(2) Uani d . 1 . . P O11 .7021(7) -.8590(5) .4845(4) .0180(8) Uani d . 1 . . O O12 .8231(6) -.8022(5) .2953(5) .0213(9) Uani d . 1 . . O O13 .4678(5) -.8853(5) .2589(4) .0130(7) Uani d . 1 . . O O14 .6931(6) -.5923(5) .4392(4) .0128(7) Uani d . 1 . . O P2 .66111(18) -.46114(16) .36628(13) .0082(2) Uani d . 1 . . P O22 .7348(7) -.2855(5) .4820(4) .0206(9) Uani d . 1 . . O O23 .4588(6) -.5152(6) .2721(5) .0252(10) Uani d . 1 . . O O24 .8044(7) -.4632(6) .2796(5) .0250(9) Uani d . 1 . . O P3 .84691(18) -.52350(16) .13519(14) .0084(2) Uani d . 1 . . P O32 1.0572(6) -.4979(6) .1840(5) .0211(9) Uani d . 1 . . O O33 .7222(7) -.6974(5) .0294(4) .0231(9) Uani d . 1 . . O O34 .8026(6) -.3915(5) .0675(4) .0125(7) Uani d . 1 . . O P4 .83901(17) -.18521(16) .14304(13) .0077(2) Uani d . 1 . . P O41 .8093(6) -.1206(5) .0241(4) .0147(7) Uani d . 1 . . O O42 1.0474(5) -.1049(5) .2437(4) .0123(7) Uani d . 1 . . O O43 .6970(5) -.1691(5) .2196(4) .0146(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 Ba1 .0107(2) .0116(2) .0124(2) .00328(16) .00484(16) .00450(16) Ba2 .0086(2) .0139(2) .0091(2) .00191(16) .00249(15) .00303(16) Ba3 .00881(16) .01054(18) .01359(18) .00363(12) .00437(12) .00637(12) Ba4 .00899(17) .00994(17) .01224(18) .00368(12) .00422(12) .00586(12) P1 .0079(5) .0091(6) .0088(6) .0033(4) .0023(4) .0040(4) O11 .028(2) .0167(19) .0156(19) .0132(17) .0065(16) .0110(16) O12 .0187(19) .0165(19) .035(2) .0060(16) .0211(18) .0088(18) O13 .0087(16) .0114(17) .0150(18) .0029(13) .0009(13) .0030(14) O14 .0186(18) .0085(16) .0120(17) .0059(14) .0040(14) .0047(13) P2 .0075(5) .0079(5) .0081(5) .0020(4) .0026(4) .0023(4) O22 .033(2) .0086(17) .0151(19) .0015(16) .0077(17) .0020(14) O23 .0105(17) .021(2) .038(3) .0013(16) -.0026(17) .016(2) O24 .036(2) .030(2) .026(2) .020(2) .021(2) .0181(19) P3 .0081(5) .0072(5) .0092(6) .0020(4) .0031(4) .0025(4) O32 .0117(17) .021(2) .033(2) .0053(15) .0051(16) .0150(18) O33 .031(2) .0086(17) .016(2) -.0063(16) -.0016(17) .0020(15) O34 .0154(17) .0080(16) .0111(17) .0023(14) .0022(14) .0027(13) P4 .0071(5) .0089(5) .0078(6) .0029(4) .0022(4) .0041(4) O41 .0204(19) .0156(18) .0125(18) .0099(15) .0062(15) .0080(15) O42 .0074(15) .0126(17) .0142(18) .0045(13) .0008(13) .0033(14) O43 .0121(16) .0126(17) .023(2) .0044(14) .0120(15) .0066(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 Ba1 O33 1_565 2.659(4) yes Ba1 O33 2_645 2.659(4) no Ba1 O13 2_645 2.699(4) no Ba1 O13 1_565 2.699(4) yes Ba1 O41 2_655 2.742(4) no Ba1 O41 . 2.742(4) yes Ba1 O12 1_565 3.113(5) yes Ba1 O12 2_645 3.113(5) no Ba1 O43 2_655 3.325(4) no Ba1 O43 . 3.325(4) yes Ba2 O42 1_454 2.719(4) yes Ba2 O42 2_655 2.719(4) no Ba2 O22 2_655 2.740(4) no Ba2 O22 1_454 2.740(4) yes Ba2 O11 1_464 2.772(4) yes Ba2 O11 2_645 2.772(4) no Ba2 O43 2_655 2.938(4) no Ba2 O43 1_454 2.938(4) yes Ba3 O32 1_455 2.662(4) yes Ba3 O11 2_646 2.671(4) yes Ba3 O43 . 2.674(4) yes Ba3 O23 . 2.771(5) yes Ba3 O42 1_455 2.779(4) yes Ba3 O13 1_565 2.890(4) yes Ba3 O33 2_645 2.891(4) yes Ba3 O11 1_565 3.268(5) yes Ba3 Ba2 1_556 4.4559(6) yes Ba4 O23 2_545 2.680(4) yes Ba4 O41 1_455 2.682(4) yes Ba4 O12 2_645 2.700(4) yes Ba4 O32 2_645 2.739(4) yes Ba4 O13 2_545 2.777(4) yes Ba4 O22 1_454 2.799(4) yes Ba4 O42 2_655 2.876(4) yes Ba4 O41 2_655 3.194(4) yes Ba4 P4 2_655 3.5171(14) yes Ba4 P3 2_645 3.6111(14) yes Ba4 Ba1 1_455 4.3980(6) yes P1 O12 . 1.495(4) no P1 O11 . 1.511(4) no P1 O13 . 1.526(4) no P1 O14 . 1.649(4) no O14 P2 . 1.582(4) no P2 O23 . 1.479(4) no P2 O22 . 1.495(4) no P2 O24 . 1.584(4) no O24 P3 . 1.590(4) no P3 O33 . 1.484(4) no P3 O32 . 1.486(4) no P3 O34 . 1.572(4) no O34 P4 . 1.632(4) no P4 O43 . 1.502(4) no P4 O41 . 1.515(4) no P4 O42 . 1.524(4) no _cod_database_code 2012601