#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009102.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_2009102 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1741 _journal_page_last 1743 _publ_section_title ; Silver-ion conduction pathways in Ag~5~IP~2~O~7~ ; loop_ _publ_author_name 'Adams, Stefan' 'Preusser, Andrea' _chemical_name_common 'silver iododiphosphate' _chemical_formula_moiety 'Ag5 I O7 P2' _chemical_formula_sum 'Ag5 I O7 P2' _chemical_formula_iupac 'Ag5 I P2 O7' _chemical_formula_weight 840.19 _chemical_melting_point 583 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 9.124(4) _cell_length_b 7.7920(18) _cell_length_c 13.059(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 928.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 6.011 _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 Ag1 .74939(6) -.10985(8) .87874(4) .03478(14) Uani d . 1 . . Ag Ag2 .20377(6) -.08307(8) .71311(4) .03065(12) Uani d . 1 . . Ag Ag3 .03764(6) -.04871(8) 1.04207(4) .03352(14) Uani d . 1 . . Ag Ag4a .7673(9) .0945(5) .6710(5) .0319(7) Uani d P .50 . . Ag Ag4b .7876(9) .0996(7) .6676(5) .0450(13) Uani d P .50 . . Ag Ag5a .1653(8) .2919(11) .9823(6) .0379(10) Uani d P .50 . . Ag Ag5b .1781(8) .2958(11) .9900(5) .0429(14) Uani d P .50 . . Ag I .99079(4) .08704(6) .82780(3) .02622(10) Uani d . 1 . . I P1 .39577(15) -.0640(2) .97254(11) .0169(3) Uani d . 1 . . P P2 .44390(16) .1995(2) .81053(10) .0180(3) Uani d . 1 . . P O1 .3896(5) .0170(6) .8588(3) .0197(8) Uani d . 1 . . O O2 .3424(5) -.2472(6) .9592(3) .0252(9) Uani d . 1 . . O O3 .5523(4) -.0560(6) 1.0095(3) .0226(9) Uani d . 1 . . O O4 .2897(5) .0397(7) 1.0363(4) .0263(9) Uani d . 1 . . O O5 .6102(5) .1986(8) .8186(4) .0302(11) Uani d . 1 . . O O6 .3744(5) .3417(6) .8741(4) .0247(9) Uani d . 1 . . O O7 .3840(5) .1851(7) .7029(3) .0243(9) 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 Ag1 .0344(3) .0351(3) .0348(2) -.0077(2) -.0011(2) -.0005(2) Ag2 .0347(2) .0310(3) .0262(2) .0006(2) .00314(17) -.0011(2) Ag3 .0320(2) .0306(3) .0379(3) -.0056(2) .0005(2) .0041(2) Ag4a .0410(15) .0218(11) .0328(13) -.0009(8) -.0116(9) -.0010(9) Ag4b .049(2) .061(2) .0249(11) .0132(14) -.0116(11) -.0094(14) Ag5a .0393(12) .0250(18) .0494(16) .0083(10) .0059(10) -.0002(12) Ag5b .050(2) .030(2) .0485(18) .0177(17) .031(2) .0117(16) I .02262(16) .0289(2) .02718(17) .00087(15) -.00080(13) -.00039(18) P1 .0182(5) .0148(6) .0177(5) -.0004(5) .0007(4) -.0001(6) P2 .0225(6) .0146(6) .0168(5) -.0008(5) -.0006(5) -.0005(5) O1 .0233(19) .020(2) .0161(16) -.0026(16) -.0009(14) .0028(16) O2 .031(2) .020(2) .0243(18) -.0071(17) .0003(18) -.0004(19) O3 .0173(17) .028(2) .0224(17) -.0030(17) .0004(15) .0048(19) O4 .025(2) .028(2) .0263(19) .0069(17) .0048(17) -.0010(19) O5 .022(2) .031(3) .038(3) -.0025(19) .0027(19) .004(2) O6 .032(2) .0129(19) .029(2) .0007(17) .0059(19) -.0053(18) O7 .032(2) .026(2) .0146(17) .0018(19) -.0015(16) -.0001(18) 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 Ag1 O7 3_646 2.274(5) yes Ag1 O3 . 2.515(4) yes Ag1 O2 4_547 2.538(5) yes Ag1 I . 2.7653(11) yes Ag1 O5 . 2.830(6) yes Ag1 Ag5b 4_557 3.057(8) no Ag1 Ag4a . 3.149(6) no Ag1 Ag5a 4_557 3.166(8) no Ag2 O4 2_554 2.334(5) yes Ag2 O5 3_646 2.439(5) yes Ag2 O7 . 2.662(5) yes Ag2 O1 . 2.665(4) yes Ag2 I 1_455 2.7885(10) yes Ag2 Ag4b 3_646 2.923(6) no Ag2 Ag4a 3_646 2.945(5) no Ag2 I 3_646 3.1692(10) yes Ag3 O2 4_447 2.388(5) yes Ag3 O4 . 2.401(5) yes Ag3 O6 4_457 2.454(5) yes Ag3 O7 2 2.460(5) yes Ag3 Ag5a . 3.001(8) no Ag3 I 1_455 3.0217(11) yes Ag3 Ag5b . 3.051(8) no Ag4a O2 3_656 2.327(7) yes Ag4a O6 3_646 2.429(7) yes Ag4a O5 . 2.535(9) yes Ag4a O3 2_654 2.692(9) yes Ag4a I . 2.890(6) yes Ag4a Ag2 3_656 2.945(5) no Ag4a Ag5a 3_646 3.154(10) no Ag4a Ag5b 3_646 3.176(9) no Ag4b O2 3_656 2.361(8) yes Ag4b O3 2_654 2.552(9) yes Ag4b O6 3_646 2.553(8) yes Ag4b O5 . 2.665(9) yes Ag4b I . 2.797(6) yes Ag4b Ag2 3_656 2.923(6) no Ag4b Ag5a 3_646 3.125(10) no Ag4b Ag5b 3_646 3.153(10) no Ag5a O3 4_457 2.304(10) yes Ag5a O4 . 2.376(10) yes Ag5a O6 . 2.406(8) yes Ag5a O5 4_457 2.649(9) yes Ag5a I 1_455 3.025(8) yes Ag5a Ag4b 3_656 3.125(10) no Ag5a Ag4a 3_656 3.154(10) no Ag5a Ag1 4_457 3.166(8) no Ag5b O4 . 2.320(10) yes Ag5b O3 4_457 2.329(10) yes Ag5b O6 . 2.373(7) yes Ag5b O5 4_457 2.575(8) yes Ag5b Ag1 4_457 3.057(8) no Ag5b Ag4b 3_656 3.153(10) no Ag5b I 1_455 3.171(9) yes Ag5b Ag4a 3_656 3.176(9) no I Ag2 1_655 2.7885(10) no I Ag3 1_655 3.0217(11) no I Ag5a 1_655 3.025(8) no I Ag5b 1_655 3.171(9) no I Ag2 3_656 3.1692(10) no P1 O3 . 1.509(4) yes P1 O4 . 1.511(5) yes P1 O2 . 1.519(5) yes P1 O1 . 1.614(4) yes P2 O7 . 1.512(5) yes P2 O5 . 1.521(5) yes P2 O6 . 1.522(5) yes P2 O1 . 1.633(5) yes O1 O7 . 2.422(6) no O1 O2 . 2.478(6) no O1 O4 . 2.497(6) no O2 Ag4a 3_646 2.327(7) no O2 Ag4b 3_646 2.361(8) no O2 Ag3 4_547 2.388(5) no O2 O4 . 2.499(7) no O2 Ag1 4_447 2.538(5) no O3 Ag5a 4_557 2.304(10) no O3 Ag5b 4_557 2.329(10) no O3 Ag4b 2_655 2.552(9) no O3 Ag4a 2_655 2.692(9) no O4 Ag2 2 2.334(5) no O5 Ag2 3_656 2.439(5) no O5 Ag5b 4_557 2.575(8) no O5 Ag5a 4_557 2.649(9) no O6 Ag4a 3_656 2.429(7) no O6 Ag3 4_557 2.454(5) no O6 Ag4b 3_656 2.553(8) no O7 Ag1 3_656 2.274(5) no O7 Ag3 2_554 2.460(5) no