#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/30/2013004.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_2013004 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first i141 _journal_page_last i143 _publ_section_title ; Dipotassium dimanganese tristrontium tris(diphosphate) ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Aicha El Maadi' 'Ali Boukhari' 'Elizabeth M. Holt' _chemical_name_common 'Dipotassium dimanganese tristrontium tris(diphosphate)' _chemical_formula_moiety '(K 1+)2, (Sr 2+)3, (Mn 2+)2, (P2 O7 4-)3' _chemical_formula_sum 'K2 Mn2 O21 P6 Sr3' _chemical_formula_iupac 'K2 Sr3 Mn2 (P2 O7)3' _chemical_formula_weight 972.76 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.285(6) _cell_length_b 5.394(2) _cell_length_c 13.750(6) _cell_angle_alpha 90.00 _cell_angle_beta 100.19(3) _cell_angle_gamma 90.00 _cell_volume 969.8(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.331 _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 Sr1 0.77594(9) 0.3794 0.16320(9) 0.0152(3) Uani d . 1 . . Sr Sr2 0.00802(10) 0.8596(8) 0.25110(10) 0.0241(3) Uani d . 1 . . Sr Sr3 0.24486(9) 0.3217(4) 0.35145(9) 0.0169(4) Uani d . 1 . . Sr Mn1 0.77690(16) 0.3731(9) -0.11841(14) 0.0188(5) Uani d . 1 . . Mn Mn2 0.20860(16) 0.3433(8) 0.62390(15) 0.0187(6) Uani d . 1 . . Mn K1 0.5683(2) 0.3732(13) 0.3981(2) 0.0284(9) Uani d . 1 . . K K2 0.4392(2) 0.3345(13) 0.0878(3) 0.0328(10) Uani d . 1 . . K P1 0.0706(2) 0.3773(12) 0.1296(2) 0.0130(7) Uani d . 1 . . P O11 0.1205(14) 0.136(3) 0.1733(10) 0.032(4) Uani d . 1 . . O O12 0.1356(13) 0.594(3) 0.1779(12) 0.035(4) Uani d . 1 . . O O13 -0.0387(7) 0.401(5) 0.1386(7) 0.041(5) Uani d . 1 . . O O14 0.0797(6) 0.382(4) 0.0147(6) 0.019(2) Uani d . 1 . . O P2 0.1863(3) 0.3778(14) -0.0283(2) 0.0169(9) Uani d . 1 . . P O21 0.2431(10) 0.136(3) 0.0039(10) 0.020(3) Uani d . 1 . . O O22 0.1558(8) 0.385(4) -0.1392(6) 0.031(3) Uani d . 1 . . O O23 0.2464(12) 0.612(3) 0.0113(11) 0.027(4) Uani d . 1 . . O P3 0.1866(3) 0.8382(12) 0.4787(2) 0.0145(9) Uani d . 1 . . P O31 0.2461(10) 0.605(3) 0.5197(10) 0.017(3) Uani d . 1 . . O O32 0.2381(10) 1.077(3) 0.5219(10) 0.018(3) Uani d . 1 . . O O33 0.1666(8) 0.833(4) 0.3670(7) 0.029(3) Uani d . 1 . . O O34 0.0737(7) 0.834(3) 0.5105(6) 0.021(3) Uani d . 1 . . O P4 0.0550(2) 0.8463(12) 0.6230(2) 0.0142(9) Uani d . 1 . . P O41 -0.0570(7) 0.817(4) 0.6235(7) 0.033(4) Uani d . 1 . . O O42 0.1175(12) 0.627(3) 0.6770(10) 0.019(3) Uani d . 1 . . O O43 0.1004(12) 1.090(3) 0.6667(11) 0.030(4) Uani d . 1 . . O P5 0.5921(3) 0.3766(13) 0.6916(3) 0.0183(8) Uani d . 1 . . P O51 0.6570(9) 0.503(3) 0.7808(9) 0.038(4) Uani d . 1 . . O O52 0.5955(9) 0.525(3) 0.5987(9) 0.028(3) Uani d . 1 . . O O53 0.6172(10) 0.103(3) 0.6877(11) 0.040(4) Uani d . 1 . . O O54 0.4739(7) 0.394(3) 0.7045(7) 0.033(3) Uani d . 1 . . O P6 0.4053(3) 0.3856(13) 0.7918(3) 0.0177(8) Uani d . 1 . . P O61 0.3734(8) 0.654(3) 0.8014(9) 0.030(3) Uani d . 1 . . O O62 0.4654(8) 0.276(3) 0.8850(8) 0.035(3) Uani d . 1 . . O O63 0.3165(8) 0.219(3) 0.7426(8) 0.025(3) 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 Sr1 0.0144(5) 0.0154(8) 0.0161(5) -0.0015(7) 0.0035(4) -0.0001(7) Sr2 0.0187(6) 0.0287(8) 0.0254(6) -0.0025(8) 0.0054(4) -0.0027(7) Sr3 0.0133(5) 0.0196(10) 0.0183(5) 0.0005(7) 0.0045(4) 0.0007(7) Mn1 0.0260(10) 0.0123(14) 0.0177(9) 0.0020(15) 0.0030(7) 0.0022(13) Mn2 0.0253(10) 0.0117(16) 0.0194(9) 0.0022(13) 0.0050(8) -0.0013(13) K1 0.0182(13) 0.028(2) 0.0362(16) -0.001(2) -0.0041(11) -0.003(2) K2 0.0256(15) 0.029(3) 0.0398(18) -0.002(2) -0.0047(13) 0.005(2) P1 0.0173(14) 0.009(2) 0.0130(13) 0.004(2) 0.0026(11) -0.003(2) O11 0.066(11) 0.021(9) 0.010(5) 0.020(8) 0.007(6) 0.005(6) O12 0.044(9) 0.025(10) 0.041(9) -0.018(8) 0.021(7) -0.008(8) O13 0.016(4) 0.083(15) 0.026(5) 0.011(9) 0.009(4) 0.005(10) O14 0.018(4) 0.023(7) 0.014(4) 0.007(7) -0.002(3) 0.000(7) P2 0.0211(15) 0.016(3) 0.0142(13) 0.000(2) 0.0062(12) 0.000(2) O21 0.017(6) 0.021(8) 0.027(7) -0.004(6) 0.014(5) 0.001(6) O22 0.038(6) 0.044(10) 0.012(4) 0.001(10) 0.009(4) 0.003(9) O23 0.029(8) 0.027(9) 0.027(7) 0.000(7) 0.011(6) -0.009(7) P3 0.0187(14) 0.010(3) 0.0156(14) 0.003(2) 0.0065(11) 0.001(2) O31 0.013(6) 0.013(7) 0.028(7) -0.001(5) 0.011(5) 0.000(6) O32 0.016(6) 0.018(7) 0.020(6) -0.009(5) 0.007(5) -0.004(5) O33 0.034(5) 0.036(10) 0.017(4) -0.005(8) 0.007(4) 0.006(7) O34 0.017(4) 0.026(9) 0.018(4) 0.000(6) 0.000(3) 0.004(7) P4 0.0134(13) 0.015(3) 0.0152(13) -0.002(2) 0.0037(11) -0.002(2) O41 0.016(4) 0.063(13) 0.022(4) -0.006(7) 0.011(4) -0.015(8) O42 0.015(8) 0.017(7) 0.016(6) -0.005(6) 0.008(5) -0.004(6) O43 0.042(9) 0.024(9) 0.022(6) -0.020(7) 0.006(6) -0.009(6) P5 0.0147(14) 0.015(2) 0.0259(16) 0.001(2) 0.0061(12) 0.000(2) O51 0.025(6) 0.059(12) 0.022(6) -0.002(7) -0.012(5) 0.004(7) O52 0.030(6) 0.026(7) 0.029(6) 0.004(6) 0.006(5) 0.001(6) O53 0.031(7) 0.026(9) 0.060(9) 0.012(7) 0.003(7) -0.009(8) O54 0.021(5) 0.054(10) 0.025(5) -0.001(8) 0.009(4) 0.006(8) P6 0.0159(14) 0.017(2) 0.0200(15) -0.001(2) 0.0032(11) -0.002(2) O61 0.016(5) 0.032(9) 0.044(7) -0.012(6) 0.011(5) -0.012(7) O62 0.029(6) 0.041(9) 0.032(6) 0.011(7) -0.003(5) 0.008(7) O63 0.025(6) 0.016(7) 0.031(6) -0.011(5) 0.003(5) 0.004(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 Sr1 O61 2_646 2.449(13) yes Sr1 O13 1_655 2.547(10) yes Sr1 O21 2_655 2.655(14) yes Sr1 O63 2_656 2.667(12) yes Sr1 O42 2_646 2.753(17) yes Sr1 O23 2_645 2.771(16) yes Sr1 O43 2_646 2.847(16) yes Sr1 O22 2_645 2.86(2) yes Sr1 O22 2_655 2.91(2) yes Sr2 O33 . 2.410(10) yes Sr2 O22 2 2.437(10) yes Sr2 O43 2_546 2.457(18) yes Sr2 O11 1_565 2.483(19) yes Sr2 O42 2_556 2.536(17) yes Sr2 O12 . 2.557(19) yes Sr2 O13 . 2.92(2) yes Sr2 O41 2_556 3.015(19) yes Sr3 O53 2_656 2.509(15) yes Sr3 O41 2_546 2.579(9) yes Sr3 O52 2_646 2.650(13) yes Sr3 O32 1_545 2.705(13) yes Sr3 O31 . 2.771(14) yes Sr3 O33 1_545 2.85(2) yes Sr3 O11 . 2.882(16) yes Sr3 O12 . 2.955(18) yes Sr3 O51 2_646 2.967(15) yes Sr3 O33 . 2.97(2) yes Mn1 O51 1_554 2.042(12) yes Mn1 O23 2_645 2.101(16) yes Mn1 O12 2_645 2.151(17) yes Mn1 O21 2_655 2.169(15) yes Mn1 O11 2_655 2.190(17) yes Mn2 O63 . 2.082(11) yes Mn2 O32 1_545 2.092(14) yes Mn2 O31 . 2.133(14) yes Mn2 O43 1_545 2.139(16) yes Mn2 O42 . 2.158(15) yes K1 O53 2_656 2.824(16) yes K1 O32 2_646 2.834(15) yes K1 O52 . 2.839(13) yes K1 O52 2_646 2.882(14) yes K1 O31 2_646 2.908(14) yes K1 O54 2_646 2.951(18) yes K1 O54 2_656 3.149(19) yes K1 O61 2_646 3.206(14) yes K1 O63 2_656 3.258(14) yes K2 O62 2_656 2.693(16) yes K2 O61 2_646 2.851(12) yes K2 O21 . 2.864(14) yes K2 O62 1_554 2.888(12) yes K2 O51 2_646 2.985(16) yes K2 O23 . 2.991(17) yes K2 O62 2_646 3.264(17) yes P1 O13 . 1.485(10) no P1 O12 . 1.533(17) no P1 O11 . 1.536(16) no P1 O14 . 1.605(9) no O14 P2 . 1.628(9) no P2 O22 . 1.506(9) no P2 O21 . 1.534(16) no P2 O23 . 1.540(17) no P3 O33 . 1.512(10) no P3 O32 . 1.530(14) no P3 O31 . 1.538(15) no P3 O34 . 1.636(10) no O34 P4 . 1.611(10) no P4 O41 . 1.497(10) no P4 O43 . 1.525(16) no P4 O42 . 1.554(14) no P5 O52 . 1.514(13) no P5 O53 . 1.516(18) no P5 O51 . 1.528(13) no P5 O54 . 1.614(10) no O54 P6 . 1.631(10) no P6 O62 . 1.506(11) no P6 O61 . 1.519(18) no P6 O63 . 1.539(12) no _cod_database_code 2013004