#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/20/2102070.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_2102070 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. II. Structure of \b-K~3~NdSi~6~O~15~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 349 _journal_page_last 362 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'K3 Nd O15 Si6' _chemical_formula_weight 670.0 _chemical_name_systematic ' ?' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'B -2 -2b' _symmetry_space_group_name_H-M 'B b 21 m' _atom_type_scat_source 'Cromer & Waber (1974)' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.370(2) _cell_length_b 15.518(2) _cell_length_c 14.265(2) _cell_measurement_reflns_used 22 _cell_measurement_temperature 293(2) _cell_volume 3181.0(7) _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 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1975 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.01 _diffrn_standards_decay_% 'min 0.9887, max 1.0353, final 1.0160, mean 1.0137' _diffrn_standards_number 69 _exptl_absorpt_coefficient_mu 4.310 _exptl_absorpt_correction_T_max .119 _exptl_absorpt_correction_T_min .057 _exptl_absorpt_correction_type '\y scan (empirical' _exptl_crystal_density_diffrn 2.798 _exptl_crystal_F_000 2520 _exptl_crystal_size_max .3 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .2 _refine_diff_density_max 2.593 _refine_diff_density_min -1.762 _refine_ls_abs_structure_details 'Flack, 1983)' _refine_ls_abs_structure_Flack .10(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.129 _refine_ls_hydrogen_treatment 'H atoms not located' _refine_ls_matrix_type 'Full-matrix least-squares' _refine_ls_number_parameters 244 _refine_ls_number_reflns 1974 _refine_ls_number_restraints 1 _refine_ls_R_factor_all .0419 _refine_ls_R_factor_gt .0416 _refine_ls_shift/su_max .177 _refine_ls_shift/su_mean .011 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ;w=1/[\s^2^F~o~^2^+(0.0746P)^2^+44.0045P] where P = [max(F~o~^2^,0)+2F~c~^2^]/3 ; _refine_ls_wR_factor_all .1178 _refine_ls_wR_factor_ref .1174 _reflns_number_gt 1974 _reflns_number_total 1975 _reflns_threshold_expression I>2\s _[local]_cod_data_source_file bs0008.cif _[local]_cod_chemical_formula_sum_orig 'K3 Nd Si6 O15' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2102070 loop_ _symmetry_equiv_pos_as_xyz x,y,z X,Y,-Z 1/2+X,Y,1/2+Z -X,1/2+Y,Z 1/2-X,1/2+Y,1/2+Z -X,1/2+Y,-Z 1/2-X,1/2+Y,1/2-Z 1/2+X,Y,1/2-Z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Nd(1) .49154(3) .57468(6) .76341(3) Si(1) .3846(2) .7537(2) .6119(2) Si(2) .6157(2) .4554(2) .6051(2) Si(3) .3352(2) .7146(2) .8969(2) Si(4) .7796(2) .4854(2) .7495(2) Si(5) .6511(2) .4129(2) .8930(2) Si(6) .7284(2) .6711(2) .7837(2) K(1) .4616(2) .3182(2) .7854(3) K(2) .5754(3) .6302(4) 0 K(3) .8658(4) .4920(3) .5000 K(4) .8725(3) .5194(4) 0 K(5) .5896(3) .6691(3) .5000 K(6) .8463(10) .3053(11) .5000 O(1) .7874(5) .5821(6) .7990(5) O(2) .4057(6) .8563(5) .6299(6) O(3) .3788(6) .8116(5) .8869(5) O(4) .6974(7) .4919(7) .6720(6) O(5) .6849(8) .4354(8) 0 O(6) .8790(6) .4633(5) .7096(7) O(7) .7856(8) .7081(7) .5000 O(8) .9570(6) .6962(5) .8319(6) O(9) .1215(5) .6630(6) .6951(6) O(10) .8906(9) .7351(9) 0 O(11) .7482(6) .4201(6) .8321(6) O(12) .4142(5) .6453(5) .1137(6) O(13) .6607(8) .4602(9) .5000 O(14) .5710(6) .4750(5) .8597(7) O(15) .2239(6) .2381(6) .8582(6) O(16) .2509(6) .2046(6) .6766(6) O(17) .5265(7) .5127(6) .6165(6)