#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2102069.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_2102069 loop_ _publ_author_name 'Haile, S. M.' 'Wuensch, B. J.' _publ_section_title ; Structure, phase transitions and ionic conductivity of K~3~NdSi~6~O~15~·xH~2~O. I. \a-K~3~NdSi~6~O~15~·2H~2~O and its polymorphs ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 335 _journal_page_last 348 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'H4 K3 Nd O17 Si6' _[local]_cod_chemical_formula_sum_orig 'H4 K3 Nd Si6 O17' _chemical_formula_weight 706.1 _chemical_name_systematic ' ?' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall '-P 2 2ab' _symmetry_space_group_name_H-M 'P b a m' _atom_type_scat_source 'Cromer & Waber (1974)' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.008(2) _cell_length_b 15.004(2) _cell_length_c 7.2794(7) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293(2) _cell_volume 1748.4(3) _computing_structure_refinement 'SHELXL (Sheldrick, 1993)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Siemens R3m-V' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0204 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2579 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_theta_min 1.86 _exptl_absorpt_coefficient_mu 4.178 _exptl_absorpt_correction_T_max .102 _exptl_absorpt_correction_T_min .061 _exptl_absorpt_correction_type '\y scan (empirical)' _exptl_crystal_density_diffrn 2.683 _exptl_crystal_F_000 1348 _exptl_crystal_size_max .5 _exptl_crystal_size_mid .4 _exptl_crystal_size_min .2 _refine_diff_density_max 2.494 _refine_diff_density_min -1.765 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.016 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_hydrogen_treatment 'H atoms not located' _refine_ls_matrix_type 'Full-matrix least-squares' _refine_ls_number_parameters 144 _refine_ls_number_reflns 2161 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.016 _refine_ls_R_factor_all .0578 _refine_ls_R_factor_gt .0528 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ;w=1/[\s^2^F~o~^2^+(0.0816P)^2^+30.48P] where P = [max(F~o~^2^,0)+2F~c~^2^]/3 ; _refine_ls_wR_factor_all .1571 _refine_ls_wR_factor_ref .1562 _reflns_number_gt 1897 _reflns_number_total 2173 _reflns_threshold_expression I>=2\s _[local]_cod_data_source_file bs0005.cif loop_ _symmetry_equiv_pos_as_xyz x,y,-z 1/2+x,1/2-y,z 1/2-x,1/2+y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Nd(1) 0 0 0 Nd(2) .5000 0 0 K(1) .2910(3) .3785(3) 0 K(2) .1556(2) .1555(3) .5000 K(3) .0699(2) .4105(2) .5000 Si(1) .21036(14) .1268(2) 0 Si(2) .35548(10) .13505(11) .2862(2) Si(3) .0912(2) .2806(2) 0 Si(4) .46288(11) .29877(11) .2821(3) O(1) .0429(4) .2459(3) .1828(8) O(2) .1018(5) .3859(5) 0 O(3) .1822(4) .2318(4) 0 O(4) .1346(4) .0599(4) 0 O(5) .2689(3) .1134(3) .1799(7) O(6) .3264(4) .1335(5) .5000 O(7) .4289(3) .0679(3) .2459(8) O(8) .3803(3) .2390(3) .2397(8) O(9) .4477(3) .3984(3) .2213(8) O(10) .4846(5) .2876(5) .5000 Ow(1)1 .3659(10) .4830(10) .5000 Ow(2)2 .2281(13) .3284(14) .421(3) Ow(3)2 .2113(13) .4189(14) .292(3)