#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005338.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005338 loop_ _publ_author_name 'Bell, A. M. T.' 'Henderson, C. M. B.' _publ_section_title ; Rietveld Refinement of the Orthorhombic Pbca Structures of Rb~2~CdSi~5~O~12~, Cs~2~MnSi~5~O~12~, Cs~2~CoSi~5~O~12~ , and Cs~2~NiSi~5~O~12~ Leucites by Synchrotron X-ray Powder Diffraction ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2132 _journal_page_last 2139 _journal_paper_doi 10.1107/S0108270196003162 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'Cs2 Ni Si5 O12' _chemical_formula_sum 'Cs2 Ni O12 Si5' _chemical_formula_weight 656.94 _chemical_name_systematic ' ?' _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.6147(3) _cell_length_b 13.6568(5) _cell_length_c 13.6583(5) _cell_measurement_temperature 293 _cell_volume 2539.53(14) _computing_cell_refinement ' PDPL-refcel program (Murray, Cockcroft & Fitch, 1990)' _computing_data_collection 'In house software' _computing_molecular_graphics 'CERIUS (Molecular Simulations Inc., 1994)' _computing_structure_refinement ' PDPL-mprof Rietveld program (Murray, Cockcroft & Fitch, 1990)' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'high resolution powder diffractometer, SRS station 9.1' _diffrn_radiation_monochromator 'silicon 1 1 1' _diffrn_radiation_source 'Daresbury SRS 5T wiggler magnet' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.99820 _exptl_crystal_colour purple-blue _exptl_crystal_density_diffrn 3.437 _exptl_crystal_description powder _refine_ls_goodness_of_fit_obs ; 11.810. Some unknown impurity phases are present in this material, impurity reflections were excluded from the refinement. It is possible that some other impurity reflections were overlapping the Cs~2~NiSi~5~O~12~ reflections and therefore the peak shape fit would not be quite as good as expected ; _refine_ls_number_constraints 24 _refine_ls_number_parameters 75 _refine_ls_number_reflns 888 _refine_ls_restrained_S_obs 0.027 _refine_ls_R_factor_obs 0.057 _refine_ls_weighting_scheme 'normalisation factor/profile intensity + Background' _refine_ls_wR_factor_obs 0.091 _[local]_cod_data_source_file br1125.cif _[local]_cod_data_source_block Cs2NiSi5O12 _[local]_cod_chemical_formula_sum_orig 'Cs2 Ni Si5 O12' _cod_original_cell_volume 2539.50(10) _cod_database_code 2005338 loop_ _symmetry_equiv_pos_as_xyz x,y,z 0.5+x,0.5-y,-z -x,0.5+y,0.5-z 0.5-x,-y,0.5+z -x,-y,-z 0.5-x,0.5+y,z x,0.5-y,0.5+z 0.5+x,y,0.5-z loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Cs1 1.000 0.131(1) 0.1306(8) 0.1446(6) 4.78(8) Cs2 1.000 0.377(1) 0.3848(7) 0.3853(7) 4.78(8) Ni1 1.000 0.378(2) 0.838(1) 0.928(1) 4.5(4) Si2 1.000 0.124(3) 0.672(2) 0.596(2) 2.0(2) Si3 1.000 0.584(2) 0.117(2) 0.635(2) 2.0(2) Si4 1.000 0.646(2) 0.596(2) 0.112(2) 2.0(2) Si5 1.000 0.916(2) 0.385(2) 0.820(2) 2.0(2) Si6 1.000 0.831(2) 0.913(2) 0.355(2) 2.0(2) O1 1.000 0.465(2) 0.368(4) 0.164(3) 1.0(3) O2 1.000 0.125(5) 0.487(2) 0.416(3) 1.0(3) O3 1.000 0.401(4) 0.152(4) 0.481(3) 1.0(3) O4 1.000 0.737(2) 0.397(4) 0.617(4) 1.0(3) O5 1.000 0.618(4) 0.711(2) 0.380(3) 1.0(3) O6 1.000 0.359(3) 0.624(4) 0.754(2) 1.0(3) O7 1.000 0.970(3) 0.891(4) 0.660(4) 1.0(3) O8 1.000 0.663(3) 0.968(2) 0.849(3) 1.0(3) O9 1.000 0.906(3) 0.618(4) 0.943(2) 1.0(3) O10 1.000 0.215(3) 0.890(4) 0.145(4) 1.0(3) O11 1.000 0.141(3) 0.201(2) 0.937(3) 1.0(3) O12 1.000 0.919(3) 0.138(3) 0.203(2) 1.0(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cs 0 0 International_Tables_Vol_IV_Table_2.3.1 Ni 0 0 International_Tables_Vol_IV_Table_2.3.1 Si 0 0 International_Tables_Vol_IV_Table_2.3.1 O 0 0 International_Tables_Vol_IV_Table_2.3.1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O4 Ni1 O7 3_656 1_555 8_456 100(2) yes O4 Ni1 O9 3_656 1_555 2_467 110(2) yes O4 Ni1 O11 3_656 1_555 6_555 110(2) yes O7 Ni1 O9 8_456 1_555 2_467 110(2) yes O7 Ni1 O11 8_456 1_555 6_555 121(2) yes O9 Ni1 O11 2_467 1_555 6_555 106(2) yes O1 Si2 O3 4_565 1_555 6_555 110(3) yes O1 Si2 O5 4_565 1_555 2_466 100(3) yes O1 Si2 O10 4_565 1_555 7_565 99(3) yes O3 Si2 O10 6_555 1_555 2_466 118(3) yes O5 Si2 O10 6_555 1_555 7_565 117(3) yes O3 Si2 O5 2_466 1_555 7_565 110(3) yes O1 Si3 O2 7_555 1_555 2_556 122(3) yes O1 Si3 O6 7_555 1_555 3_646 103(2) yes O1 Si3 O11 7_555 1_555 8_556 120(3) yes O2 Si3 O6 2_556 1_555 3_646 106(2) yes O2 Si3 O11 2_556 1_555 8_556 100(2) yes O6 Si3 O11 3_646 1_555 8_556 105(2) yes O2 Si4 O3 8_555 1_555 3_665 100(3) yes O2 Si4 O4 8_555 1_555 4_664 103(2) yes O2 Si4 O12 8_555 1_555 6_655 114(3) yes O3 Si4 O4 3_655 1_555 4_664 115(3) yes O3 Si4 O12 3_655 1_555 6_655 104(2) yes O4 Si4 O12 4_664 1_555 6_655 120(3) yes O5 Si5 O7 4_665 1_555 3_746 103(3) yes O5 Si5 O8 4_665 1_555 6_645 105(2) yes O5 Si5 O12 4_665 1_555 7_555 111(3) yes O7 Si5 O8 3_746 1_555 6_645 125(3) yes O7 Si5 O12 3_746 1_555 7_555 99(3) yes O8 Si5 O12 6_645 1_555 7_555 113(3) yes O6 Si6 O8 2_566 1_555 4_674 105(3) yes O6 Si6 O9 2_566 1_555 7_564 117(2) yes O6 Si6 O10 2_566 1_555 8_555 99(3) yes O8 Si6 O9 4_674 1_555 7_564 106(3) yes O8 Si6 O10 4_674 1_555 8_555 104(3) yes O9 Si6 O10 7_564 1_555 8_555 125(3) yes Si2 O1 Si3 4_564 1_555 7_554 129(3) yes Si3 O2 Si4 2_456 1_555 8_455 140(3) yes Si2 O3 Si4 6_545 1_555 3_645 139(3) yes Ni1 O4 Si4 3_646 1_555 4_665 147(3) yes Si2 O5 Si5 2_566 1_555 4_664 156(3) yes Si3 O6 Si6 3_656 1_555 2_466 155(4) yes Ni1 O7 Si5 8_556 1_555 3_756 138(3) yes Si5 O8 Si6 6_655 1_555 4_675 138(3) yes Ni1 O9 Si6 2_567 1_555 7_565 129(2) yes Si2 O10 Si6 7_564 1_555 8_455 147(4) yes Ni1 O11 Si3 6_545 1_555 8_456 124(3) yes Si4 O12 Si5 6_645 1_555 7_554 133(3) yes 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 Ni1 O4 3_656 1.87(4) yes Ni1 O7 8_456 1.88(5) yes Ni1 O9 2_467 1.89(4) yes Ni1 O11 6_555 1.89(3) yes Si2 O1 4_565 1.62(5) yes Si2 O3 6_555 1.63(5) yes Si2 O5 2_466 1.63(4) yes Si2 O10 7_565 1.64(6) yes Si3 O1 7_555 1.68(4) yes Si3 O2 2_556 1.67(5) yes Si3 O6 3_646 1.71(4) yes Si3 O11 8_556 1.71(4) yes Si4 O2 8_555 1.60(4) yes Si4 O3 3_655 1.60(5) yes Si4 O4 4_664 1.59(4) yes Si4 O12 6_655 1.62(5) yes Si5 O5 4_665 1.61(5) yes Si5 O7 3_746 1.59(5) yes Si5 O8 6_645 1.62(5) yes Si5 O12 7_555 1.62(4) yes Si6 O6 2_566 1.62(5) yes Si6 O8 4_674 1.63(4) yes Si6 O9 7_564 1.63(5) yes Si6 O10 8_555 1.62(5) yes Cs1 O1 6_545 3.83(6) yes Cs1 O2 3_545 3.50(4) yes Cs1 O3 8_455 3.58(5) yes Cs1 O4 2_456 3.58(5) yes Cs1 O5 3_645 3.61(5) yes Cs1 O6 4_564 3.67(5) yes Cs1 O7 5_666 3.02(5) yes Cs1 O8 5_666 3.11(4) yes Cs1 O9 5_666 3.67(5) yes Cs1 O10 1_545 3.48(6) yes Cs1 O11 1_554 2.99(4) yes Cs1 O12 1_455 3.00(5) yes Cs2 O1 1_555 3.26(5) yes Cs2 O2 1_555 3.73(6) yes Cs2 O3 1_555 3.45(5) yes Cs2 O4 5_666 3.36(5) yes Cs2 O5 5_666 3.47(4) yes Cs2 O6 4_564 3.68(5) yes Cs2 O7 2_466 3.37(6) yes Cs2 O8 3_646 3.85(4) yes Cs2 O9 4_664 3.06(4) yes Cs2 O10 6_545 3.51(6) yes Cs2 O11 7_554 3.49(5) yes Cs2 O12 8_455 3.63(5) yes