#------------------------------------------------------------------------------ #$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $ #$Revision: 91022 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008019.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_1008019 _chemical_name_systematic ; Ammonium cadmium sodium diphosphate trihydrate ; _chemical_formula_structural 'CD (N H4) NA P2 O7 (H2 O)3' _chemical_formula_sum 'Cd H10 N Na O10 P2' _[local]_cod_chemical_formula_sum_orig 'H10 Cd N Na O10 P2' _publ_section_title ; Donnees cristallochimiques sur deux nouveaux diphosphates mixtes, Ca N H~4~ Na P~2~ O~7~ (H~2~ O)~3~ et Cd N H~4~ Na P~2~ O~7~ (H~2~ O)~3~ et structure cristalline de Cd N H~4~ Na P~2~ O~7~ (H~2~ O)~3~ ; loop_ _publ_author_name 'Averbuch-Pouchot, M T' 'Guitel, J C' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 33 _journal_year 1977 _journal_page_first 3460 _journal_page_last 3462 _cell_length_a 10.211(9) _cell_length_b 16.56(1) _cell_length_c 5.632(3) _cell_angle_alpha 90 _cell_angle_beta 103.73(1) _cell_angle_gamma 90 _cell_volume 925.1 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C 1 c 1' _symmetry_Int_Tables_number 9 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,1/2+z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Cd2+ 2.000 P5+ 5.000 Na1+ 1.000 N3- -3.000 O2- -2.000 H1+ 1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Cd1 Cd2+ 4 a 0. 0.24383(50) 0. 1. 0 d P1 P5+ 4 a 0.8125(4) 0.2108(2) 0.4243(7) 1. 0 d P2 P5+ 4 a 0.7944(4) 0.6276(2) 0.1205(1) 1. 0 d Na1 Na1+ 4 a -0.0394(5) 0.4428(3) 0.2097(9) 1. 0 d N1 N3- 4 a 0.1054(14) 0.0685(8) 0.5489(27) 1. 4 d O1 O2- 4 a 0.8421(10) 0.6942(6) -0.0575(17) 1. 0 d O2 O2- 4 a 0.8605(10) 0.8235(6) 0.1783(20) 1. 0 d O3 O2- 4 a 0.8927(10) 0.1789(6) 0.2499(18) 1. 0 d O4 O2- 4 a 0.1621(10) 0.2997(6) 0.8274(18) 1. 0 d O5 O2- 4 a 0.8688(12) 0.6466(6) 0.3793(19) 1. 0 d O6 O2- 4 a 0.6423(10) 0.6375(6) 0.0828(23) 1. 0 d O7 O2- 4 a 0.8288(11) 0.4513(6) 0.5218(19) 1. 0 d O8 O2- 4 a 0.8712(13) 0.0357(7) -0.0073(26) 1. 2 d O9 O2- 4 a 0.1181(13) 0.4619(7) 0.9465(23) 1. 2 d O10 O2- 4 a 0.1113(11) 0.3261(6) 0.3279(20) 1. 2 d _refine_ls_R_factor_all 0.05 _cod_database_code 1008019