#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000048.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_1000048 loop_ _publ_author_name 'Swainson, I P' 'Dove, M T' 'Schmahl, W W' 'Putnis, A' _publ_section_title ; Neutron Diffraction Study of the Akermanite-Gehlenite Solid Solution Series ; _journal_coden_ASTM PCMIDU _journal_name_full 'Physics and Chemistry of Minerals (Germany)' _journal_page_first 185 _journal_page_last 195 _journal_volume 19 _journal_year 1992 _chemical_compound_source 'synthetic, glas annealed at 1250 C for 2 d' _chemical_formula_structural 'Ca2 Al (Al Si O7)' _chemical_formula_sum 'Al2 Ca2 O7 Si' _chemical_name_mineral Gehlenite _chemical_name_systematic 'Dicalcium aluminium alumosilicate' _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 113 _symmetry_space_group_name_H-M 'P -4 21 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.6850(4) _cell_length_b 7.6850(4) _cell_length_c 5.0636(3) _cell_volume 299.1 _exptl_crystal_thermal_history 'annealed at 1250 C for 2 d' _refine_ls_R_factor_all 0.059 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,z 1/2+x,1/2-y,-z -y,x,-z 1/2+y,1/2+x,z y,-x,-z 1/2-y,1/2-x,z loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Al3+ 3.000 Si4+ 4.000 O2- -2.000 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 Ca1 Ca2+ 4 e 0.3389(1) 0.1611(1) 0.5104 1. 0 d Al1 Al3+ 2 a 0. 0. 0. 1. 0 d Si1 Si4+ 4 e 0.1434(1) 0.3566(1) 0.9540(2) 0.5 0 d Al2 Al3+ 4 e 0.1434(1) 0.3566(1) 0.9540(2) 0.5 0 d O1 O2- 2 c 0.5 0. 0.1765(2) 1. 0 d O2 O2- 4 e 0.1427(1) 0.3573(1) 0.2835(1) 1. 0 d O3 O2- 8 f 0.0876(1) 0.1678(1) 0.8078(1) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_22 _atom_site_aniso_B_23 _atom_site_aniso_B_33 Ca1 1.92(3) 0.65(5) -0.13(3) 1.92(3) -0.13(3) 0.59(4) Al1 0.68(7) 0. 0. 0.68(7) 0. 0.76(8) Si1 0.50(4) -0.08(5) 0.07(3) 0.50(4) 0.07(3) 0.20(5) Al2 0.50(4) -0.08(5) 0.07(3) 0.50(4) 0.07(3) 0.20(5) O1 1.22(3) -0.32(4) 0. 1.22(3) 0. 0.42(5) O2 1.36(2) 0. 0.26(3) 1.36(2) 0.26(3) 0.67(3) O3 1.56(3) -0.27(2) 0.37(2) 0.87(3) -0.02(3) 0.77(2) _cod_database_code 1000048