#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014620.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_2014620 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first i25 _journal_page_last i26 _publ_section_title ; A new thiophosphate, Rb~0.38~Ag~0.5~Nb~2~PS~10~ ; loop_ _publ_author_name 'Dong, Yongkwan' 'Kim, Sangrok' 'Yun, Hoseop' _chemical_formula_sum 'Ag0.50 Nb2 P Rb0.38 S10' _chemical_formula_iupac 'Rb0.38 Ag0.5 Nb2 P S10' _chemical_formula_weight 623.56 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.011(2) _cell_length_b 7.196(2) _cell_length_c 12.907(3) _cell_angle_alpha 89.51(3) _cell_angle_beta 76.24(2) _cell_angle_gamma 89.39(2) _cell_volume 632.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.275 _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 Rb -0.0544(3) 0.5002(3) 0.5586(2) 0.0402(8) Uani d P 0.375(3) . . Rb Ag 1.0000 0.5000 0.0000 0.0347(2) Uani d S 1 . . Ag Nb1 0.49589(8) 0.93137(8) 0.10676(4) 0.00803(12) Uani d . 1 . . Nb Nb2 0.49685(8) 0.93155(8) 0.39517(4) 0.00881(13) Uani d . 1 . . Nb P 0.7111(2) 0.6092(2) 0.22446(12) 0.0111(3) Uani d . 1 . . P S1 0.7630(2) 0.8943(2) 0.21626(12) 0.0101(3) Uani d . 1 . . S S2 0.2395(2) 0.8880(2) 0.28389(12) 0.0117(3) Uani d . 1 . . S S3 0.2178(2) 1.0877(2) 0.52166(12) 0.0129(3) Uani d . 1 . . S S4 0.3680(2) 1.1456(2) 0.26670(12) 0.0112(3) Uani d . 1 . . S S5 0.2143(2) 1.0836(2) 0.05000(12) 0.0114(3) Uani d . 1 . . S S6 0.2816(2) 0.8231(2) -0.00983(12) 0.0118(3) Uani d . 1 . . S S7 0.2749(2) 0.8263(2) 0.56869(12) 0.0136(3) Uani d . 1 . . S S8 0.5503(2) 0.5760(2) 0.37779(12) 0.0146(3) Uani d . 1 . . S S9 0.5440(2) 0.5765(2) 0.11582(13) 0.0136(3) Uani d . 1 . . S S10 0.9571(3) 0.4536(2) 0.19405(13) 0.0181(4) Uani d . 1 . . S 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 Rb 0.0357(14) 0.0189(11) 0.0761(18) -0.0029(9) -0.0333(12) -0.0002(11) Ag 0.0494(6) 0.0344(5) 0.0141(4) -0.0065(4) 0.0051(4) -0.0020(4) Nb1 0.0083(3) 0.0095(3) 0.0064(3) 0.0012(2) -0.0021(2) 0.0000(2) Nb2 0.0090(3) 0.0123(3) 0.0054(3) 0.0019(2) -0.0023(2) -0.0002(2) P 0.0141(8) 0.0117(8) 0.0070(7) 0.0040(6) -0.0015(6) -0.0004(6) S1 0.0106(7) 0.0139(8) 0.0059(7) 0.0014(6) -0.0022(6) 0.0004(6) S2 0.0113(8) 0.0160(8) 0.0081(7) 0.0000(6) -0.0029(6) -0.0002(6) S3 0.0111(8) 0.0187(8) 0.0091(7) 0.0035(6) -0.0030(6) -0.0022(6) S4 0.0135(8) 0.0125(7) 0.0083(7) 0.0033(6) -0.0041(6) -0.0015(6) S5 0.0115(8) 0.0150(8) 0.0078(7) 0.0032(6) -0.0026(6) 0.0000(6) S6 0.0138(8) 0.0126(8) 0.0101(7) -0.0019(6) -0.0048(6) 0.0020(6) S7 0.0134(8) 0.0186(8) 0.0082(7) -0.0017(6) -0.0011(6) 0.0003(6) S8 0.0208(9) 0.0130(8) 0.0084(7) 0.0039(7) -0.0005(6) 0.0001(6) S9 0.0193(8) 0.0106(8) 0.0120(7) 0.0005(6) -0.0060(6) -0.0005(6) S10 0.0214(9) 0.0184(8) 0.0127(8) 0.0109(7) -0.0012(7) -0.0005(7) 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 Rb Rb 2_566 1.524(5) no Rb S8 2_566 3.426(3) no Rb S7 . 3.334(3) no Rb S3 2_576 3.409(3) no Rb S7 2_566 3.459(3) no Rb S10 2_666 3.439(3) no Rb S2 2_566 3.514(3) no Rb S3 1_545 3.486(3) no Rb S4 2_576 3.746(3) no Rb S8 2_666 3.847(3) no Ag S10 . 2.4707(18) yes Ag S10 2_765 2.4707(18) yes Ag S6 1_655 3.0484(17) yes Ag S6 2_665 3.0484(17) yes Ag S9 . 3.2343(19) yes Ag S9 2_765 3.2343(19) yes Ag S5 1_645 3.4618(18) no Ag S5 2_675 3.4618(18) no Nb1 S6 2_675 2.4926(18) yes Nb1 S6 . 2.5000(17) yes Nb1 S5 . 2.5027(17) yes Nb1 S5 2_675 2.5055(18) yes Nb1 S4 . 2.5663(17) yes Nb1 S2 . 2.5689(18) yes Nb1 S9 . 2.5779(18) yes Nb1 S1 . 2.6112(17) yes Nb2 S3 2_676 2.4875(17) yes Nb2 S3 . 2.4942(18) yes Nb2 S7 2_676 2.4988(18) yes Nb2 S7 . 2.5197(18) yes Nb2 S4 . 2.5646(17) yes Nb2 S2 . 2.5824(17) yes Nb2 S8 . 2.5861(18) yes Nb2 S1 . 2.6147(18) yes Nb1 Nb1 2_675 2.9075(13) yes Nb2 Nb2 2_676 2.8981(13) yes P S10 . 2.007(2) yes P S8 . 2.045(2) yes P S9 . 2.046(2) yes P S1 . 2.084(2) yes S2 S4 . 2.056(2) yes S5 S6 . 2.041(2) yes S3 S7 . 2.037(2) yes