#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012738.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_2012738 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first i76 _journal_page_last i78 _publ_section_title ; NaMn~6~(P~2~O~7~)~2~(P~3~O~10~) and KCd~6~(P~2~O~7~)~2~(P~3~O~10~) ; _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _[local]_cod_cif_authors_sg_H-M 'P 21/m' loop_ _publ_author_name 'Bennazha, J.' 'El-Maadi, A.' 'Boukhari, Ali' 'Holt, Elizabeth M.' _chemical_name_common ; Sodium hexamanganese bis(diphosphate) triphosphate ; _chemical_formula_moiety 'Mn6 Na O24 P7' _chemical_formula_sum 'Mn6 Na O24 P7' _chemical_formula_structural 'Na Mn6 (P2 O7)2 (P3 O10)' _chemical_formula_weight 953.42 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 5.3450(10) _cell_length_b 26.620(4) _cell_length_c 6.5590(10) _cell_angle_alpha 90 _cell_angle_beta 107.280(10) _cell_angle_gamma 90 _cell_volume 891.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.553 _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 Mn1 0.20992(17) 0.40187(3) 0.08608(12) 0.00971(18) Uani d . 1 . . Mn Mn3 -0.18455(17) 0.45574(3) 0.31467(12) 0.01020(18) Uani d . 1 . . Mn Na1 0.2440(9) 0.2500 0.4154(6) 0.0386(11) Uani d S 1 . . Na Mn2 -0.12293(16) 0.31663(3) -0.27988(12) 0.00919(18) Uani d . 1 . . Mn P1 -0.5428(4) 0.2500 -0.0895(3) 0.0075(4) Uani d S 1 . . P O11 -0.8256(10) 0.2500 -0.2121(8) 0.0103(11) Uani d S 1 . . O O13 -0.3548(10) 0.2500 -0.2206(8) 0.0108(11) Uani d S 1 . . O O14 -0.4968(7) 0.29644(14) 0.0641(5) 0.0107(7) Uani d . 1 . . O P2 -0.2492(3) 0.33186(5) 0.19269(19) 0.0074(3) Uani d . 1 . . P O21 -0.0646(7) 0.33425(14) 0.0545(5) 0.0121(8) Uani d . 1 . . O O22 -0.3882(7) 0.38029(13) 0.2080(5) 0.0112(8) Uani d . 1 . . O O23 -0.1241(7) 0.30570(13) 0.3996(5) 0.0123(8) Uani d . 1 . . O P3 0.6841(3) 0.60991(5) 0.3844(2) 0.0080(3) Uani d . 1 . . P O31 0.8570(7) 0.59547(14) 0.6035(5) 0.0087(7) Uani d . 1 . . O O32 0.8450(7) 0.62221(14) 0.2346(5) 0.0104(8) Uani d . 1 . . O O33 0.4896(8) 0.65004(16) 0.3883(6) 0.0207(10) Uani d . 1 . . O O34 0.5394(8) 0.55848(15) 0.2919(6) 0.0220(10) Uani d . 1 . . O P4 0.2898(3) 0.52468(5) 0.2045(2) 0.0072(3) Uani d . 1 . . P O41 0.1278(7) 0.54792(14) -0.0028(5) 0.0098(7) Uani d . 1 . . O O42 0.4115(7) 0.47443(14) 0.1743(6) 0.0117(8) Uani d . 1 . . O O43 0.1410(8) 0.52105(14) 0.3676(5) 0.0124(8) 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 Mn1 0.0092(4) 0.0107(4) 0.0089(3) 0.0006(3) 0.0021(3) -0.0005(3) Mn3 0.0089(4) 0.0133(4) 0.0077(3) 0.0021(3) 0.0016(3) -0.0003(3) Na1 0.026(2) 0.054(3) 0.027(2) 0.000 -0.0044(18) 0.000 Mn2 0.0095(4) 0.0092(4) 0.0090(3) -0.0005(3) 0.0030(3) -0.0006(3) P1 0.0071(9) 0.0086(9) 0.0058(8) 0.000 0.0006(7) 0.000 O11 0.006(3) 0.007(2) 0.016(2) 0.000 -0.001(2) 0.000 O13 0.009(3) 0.011(3) 0.014(2) 0.000 0.005(2) 0.000 O14 0.0079(18) 0.0090(17) 0.0147(16) -0.0038(15) 0.0029(15) -0.0053(14) P2 0.0074(6) 0.0078(6) 0.0070(6) -0.0001(5) 0.0024(5) -0.0004(4) O21 0.0119(19) 0.015(2) 0.0099(16) -0.0043(16) 0.0041(15) -0.0003(14) O22 0.0102(19) 0.0094(18) 0.0144(17) -0.0012(16) 0.0044(16) -0.0007(14) O23 0.017(2) 0.0105(19) 0.0101(15) 0.0028(16) 0.0048(16) 0.0016(14) P3 0.0057(6) 0.0109(6) 0.0064(6) -0.0002(5) 0.0005(5) 0.0014(5) O31 0.0108(19) 0.0104(17) 0.0047(15) 0.0022(15) 0.0022(15) 0.0001(13) O32 0.0117(19) 0.0133(18) 0.0069(15) -0.0029(16) 0.0036(15) 0.0008(14) O33 0.023(2) 0.023(2) 0.0177(19) 0.014(2) 0.0084(19) 0.0082(17) O34 0.018(2) 0.020(2) 0.023(2) -0.0129(19) -0.0021(19) -0.0029(17) P4 0.0062(6) 0.0081(6) 0.0067(6) -0.0008(5) 0.0007(5) 0.0001(5) O41 0.0101(18) 0.0113(18) 0.0092(16) 0.0011(16) 0.0047(15) 0.0015(14) O42 0.0090(19) 0.0111(18) 0.0147(17) -0.0005(15) 0.0032(15) -0.0033(14) O43 0.015(2) 0.0125(19) 0.0091(16) 0.0024(16) 0.0023(16) 0.0003(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 Na1 O23 . 2.441(5) yes Na1 O23 4_565 2.441(5) no Na1 O33 3_666 3.111(5) yes Na1 O33 2_646 3.111(5) no Na1 O14 1_655 3.264(5) yes Na1 O14 4_665 3.264(5) no Na1 O21 . 3.322(5) yes Na1 O21 4_565 3.322(5) no Na1 O13 1_656 2.694(6) yes Na1 O11 1_656 2.579(6) yes Mn1 O32 3_665 2.134(3) yes Mn1 O22 1_655 2.136(4) yes Mn1 O31 3_666 2.171(3) yes Mn1 O41 3_565 2.181(4) yes Mn1 O42 . 2.204(4) yes Mn1 O21 . 2.293(4) yes Mn2 O33 3_565 2.075(4) yes Mn2 O23 1_554 2.120(3) yes Mn2 O32 3_665 2.164(4) yes Mn2 O21 . 2.173(3) yes Mn2 O13 . 2.263(3) yes Mn2 O11 1_655 2.334(4) yes Mn3 O43 3_566 2.119(4) yes Mn3 O42 1_455 2.139(4) yes Mn3 O31 3_666 2.157(4) yes Mn3 O41 3_565 2.158(3) yes Mn3 O22 . 2.293(4) yes Mn3 O43 . 2.411(4) yes P1 O11 . 1.487(5) no P1 O13 . 1.504(5) no P1 O14 . 1.567(4) no P1 O14 4_565 1.567(4) no O14 P2 . 1.640(4) no P2 O23 . 1.495(4) no P2 O22 . 1.506(4) no P2 O21 . 1.527(4) no P3 O33 . 1.496(4) no P3 O31 . 1.509(3) no P3 O32 . 1.521(4) no P3 O34 . 1.600(4) no O34 P4 . 1.570(4) no P4 O41 . 1.511(4) no P4 O43 . 1.513(4) no P4 O42 . 1.526(4) no