#============================================================================== data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 12 _journal_issue 1 _journal_year 2021 _journal_page_first 60 _journal_page_last 63 #============================================================================== data_cscu_8K _publcif_datablock.id '{deacad39-ca5c-4910-ab01-de2facf2da40}' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common 'cesium copper leucite' _chemical_formula_moiety ? _chemical_formula_structural 'Cs2 Cu Si5 O12' _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Cs2 Cu O12 Si5' _chemical_formula_weight 661.7771 _chemical_melting_point 1473 _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source cs 20.38920 3.56900 19.10620 0.31070 10.66200 24.38790 1.49530 213.90399 3.33520 -0.64400 2.11900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 cu 13.33800 3.58280 7.16760 0.24700 5.61580 11.39660 1.67350 64.81260 1.19100 0.26300 1.26600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070 0.07200 0.07100 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.00800 0.00600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x+1/2,-y+1/2,-z' '-x,y+1/2,-z+1/2' '-x+1/2,-y,z+1/2' '-x,-y,-z' '-x+1/2,y+1/2,z' 'x,-y+1/2,z+1/2' 'x+1/2,y,-z+1/2' _cell_length_a 13.56321(14) _cell_length_b 13.52837(14) _cell_length_c 13.60617(14) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 2496.57(5) _cell_formula_units_Z 8 _cell_measurement_temperature 8 _cell_special_details ? _exptl_crystal_density_diffrn 3.52124(7) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? _exptl_crystal_description ? # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial 10 # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick 0.3 # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; borosilicate glass capillary ; _pd_spec_mount_mode transmission # options are 'reflection' # or 'transmission' _pd_spec_shape cylinder # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour 'light brown' # use ICDD colour # descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure 101.325 _pd_prep_temperature 683 # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu 54.23 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; B2 powder diffractometer, DORIS-III synchrotron, DESY, Hamburg, Germany. ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; External standard ; _diffrn_ambient_temperature 8 _diffrn_radiation_wavelength 0.687286 #_diffrn_source synchrotron # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type synchrotron _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'in-house design' _diffrn_measurement_method 'image plate' _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type 'In-house OBI' # make or model of # detector _pd_meas_scan_method step _pd_meas_special_details ? # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 16251 _pd_meas_2theta_range_min 5.00000 _pd_meas_2theta_range_max 70.00000 _pd_meas_2theta_range_inc 0.004000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ? # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ? # The next three items are given as text. _pd_proc_ls_profile_function 'T-C-H Pseudo-Voigt' _pd_proc_ls_background_function 'linear interpolation' _pd_proc_ls_pref_orient_corr ? # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 4.5752 _pd_proc_ls_prof_wR_factor 5.9676 _pd_proc_ls_prof_wR_expected 1.4704 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above #_pd_proc_ls_prof_cR_factor 24.0906 #_pd_proc_ls_prof_cwR_factor 19.3982 #_pd_proc_ls_prof_cwR_expected 4.7796 # The following items are not in the CIF standard, but are defined above #_pd_proc_ls_prof_chi2 16.4715 #_pd_proc_ls_prof_echi2 16.4715 # Items related to LS refinement _refine_ls_R_I_factor 13.7336 _refine_ls_goodness_of_fit_all 4.059 _refine_ls_number_reflns 2944 _refine_ls_number_parameters 74 _refine_ls_number_restraints 24 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 5.0000 _pd_proc_2theta_range_max 50.0000 _pd_proc_2theta_range_inc 0.004000 _pd_proc_wavelength 0.687286 loop_ _pd_block_diffractogram_id CsCu8Kpd # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection 'In-house software' _computing_structure_solution ? _computing_structure_refinement 'FULLPROF (Rodriguez-Carvajal, 1993)' _computing_molecular_graphics 'VESTA (Momma & Izumi, 2008)' _computing_publication_material 'publCIF (Westrip, 2010)' #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol Cs1 0.1322(3) 0.1267(3) 0.1464(2) 0.0101(9) 1.00000 Uiso Cs Cs2 0.3833(3) 0.3828(3) 0.3817(2) 0.0219(11) 1.00000 Uiso Cs Cu1 0.3835(4) 0.8439(3) 0.9314(3) 0.0026(16) 1.00000 Uiso Cu Si2 0.1334(6) 0.6749(6) 0.5947(6) 0.0270(16) 1.00000 Uiso Si Si3 0.5891(5) 0.1267(6) 0.6367(5) 0.0270(16) 1.00000 Uiso Si Si4 0.6524(6) 0.5909(6) 0.1034(6) 0.0270(16) 1.00000 Uiso Si Si5 0.9125(6) 0.3863(6) 0.8245(6) 0.0270(16) 1.00000 Uiso Si Si6 0.8368(6) 0.8987(5) 0.3530(6) 0.0270(16) 1.00000 Uiso Si O1 0.4677(6) 0.3783(17) 0.1329(19) 0.006(2) 1.00000 Uiso O O2 0.118(2) 0.4747(9) 0.4220(12) 0.006(2) 1.00000 Uiso O O3 0.3966(17) 0.1588(19) 0.4795(8) 0.006(2) 1.00000 Uiso O O4 0.7292(6) 0.4153(19) 0.6275(16) 0.006(2) 1.00000 Uiso O O5 0.602(2) 0.7081(8) 0.3983(13) 0.006(2) 1.00000 Uiso O O6 0.3543(18) 0.6375(18) 0.7610(9) 0.006(2) 1.00000 Uiso O O7 0.9756(10) 0.9226(13) 0.6486(19) 0.006(2) 1.00000 Uiso O O8 0.6600(13) 0.9797(7) 0.8524(20) 0.006(2) 1.00000 Uiso O O9 0.9170(15) 0.662(2) 0.9266(7) 0.006(2) 1.00000 Uiso O O10 0.2338(9) 0.8385(17) 0.1617(13) 0.006(2) 1.00000 Uiso O O11 0.1368(18) 0.2054(7) 0.9368(15) 0.006(2) 1.00000 Uiso O O12 0.900(2) 0.1348(17) 0.2037(7) 0.006(2) 1.00000 Uiso O # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY #=============================================================================# # MOLECULAR GEOMETRY # #=============================================================================# loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cs1 O1 3.63(2) 6_545 ? Cs1 O2 3.353(16) 7_554 ? Cs1 O3 3.65(2) 8_455 ? Cs1 O4 3.39(2) 2_456 ? Cs1 O5 3.82(3) 3_645 ? Cs1 O6 3.56(2) 4_564 ? Cs1 O7 3.22(2) 5_666 ? Cs1 O8 3.165(17) 5_666 ? Cs1 O9 3.10(3) 5_666 ? Cs1 O10 3.40(2) 6_545 ? Cs1 O11 3.045(20) 1_554 ? Cs1 O12 3.25(3) 1_455 ? Cs2 O1 3.57(2) 1_555 ? Cs2 O2 3.85(3) 1_555 ? Cs2 O3 3.31(2) 1_555 ? Cs2 O4 3.13(2) 5_666 ? Cs2 O5 3.242(17) 5_666 ? Cs2 O6 3.63(2) 4_564 ? Cs2 O7 2.944(18) 2_466 ? Cs2 O8 3.89(3) 3_646 ? Cs2 O9 2.84(2) 4_664 ? Cs2 O10 3.441(17) 6_545 ? Cs2 O11 3.63(2) 7_554 ? Cs2 O12 3.56(2) 8_455 ? Cu1 O4 1.978(17) 3_656 ? Cu1 O7 1.969(20) 8_456 ? Cu1 O9 1.986(11) 2_467 ? Cu1 O11 1.895(11) 6_555 ? Si2 O1 1.634(17) 4_565 ? Si2 O3 1.634(15) 6_555 ? Si2 O5 1.642(15) 2_466 ? Si2 O10 1.649(16) 7_565 ? Si3 O1 1.649(11) 7_555 ? Si3 O2 1.635(16) 2_556 ? Si3 O6 1.596(17) 3_646 ? Si3 O11 1.598(19) 8_556 ? Si4 O2 1.676(16) 8_555 ? Si4 O3 1.60(2) 3_655 ? Si4 O4 1.641(12) 4_664 ? Si4 O12 1.649(18) 6_655 ? Si5 O5 1.636(16) 4_665 ? Si5 O7 1.637(17) 3_746 ? Si5 O8 1.645(16) 6_645 ? Si5 O12 1.677(13) 7_555 ? Si6 O6 1.644(16) 2_566 ? Si6 O8 1.646(12) 4_674 ? Si6 O9 1.69(2) 7_564 ? Si6 O10 1.629(18) 8_555 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 Cu1 O7 90.1(10) 3_656 8_456 ? O4 Cu1 O9 126.2(14) 3_656 2_467 ? O4 Cu1 O11 112.7(15) 3_656 6_555 ? O7 Cu1 O9 114.5(15) 8_456 2_467 ? O7 Cu1 O11 130.4(14) 8_456 6_555 ? O9 Cu1 O11 87.5(12) 2_467 6_555 ? O1 Si2 O3 92.1(16) 4_565 6_555 ? O1 Si2 O5 100.9(16) 4_565 2_466 ? O1 Si2 O10 118.0(13) 4_565 7_565 ? O3 Si2 O5 96.9(15) 6_555 2_466 ? O3 Si2 O10 136.2(17) 6_555 7_565 ? O5 Si2 O10 106.7(17) 2_466 7_565 ? O1 Si3 O2 100.9(17) 7_555 2_556 ? O1 Si3 O6 120.8(18) 7_555 3_646 ? O1 Si3 O11 114.3(18) 7_555 8_556 ? O2 Si3 O6 112.8(16) 2_556 3_646 ? O2 Si3 O11 99.0(12) 2_556 8_556 ? O6 Si3 O11 106.9(17) 3_646 8_556 ? O2 Si4 O3 106.1(18) 8_555 3_655 ? O2 Si4 O4 105.4(17) 8_555 4_664 ? O2 Si4 O12 112.9(16) 8_555 6_655 ? O3 Si4 O4 125.2(19) 3_655 4_664 ? O3 Si4 O12 101.4(13) 3_655 6_655 ? O4 Si4 O12 105.9(17) 4_664 6_655 ? O5 Si5 O7 102.0(16) 4_665 3_746 ? O5 Si5 O8 112.7(13) 4_665 6_645 ? O5 Si5 O12 117.2(14) 4_665 7_555 ? O7 Si5 O8 105.8(15) 3_746 6_645 ? O7 Si5 O12 111.3(18) 3_746 7_555 ? O8 Si5 O12 107.2(17) 6_645 7_555 ? O6 Si6 O8 106.8(17) 2_566 4_674 ? O6 Si6 O9 108.7(14) 2_566 7_564 ? O6 Si6 O10 81.9(14) 2_566 8_555 ? O8 Si6 O9 118.1(19) 4_674 7_564 ? O8 Si6 O10 121.4(16) 4_674 8_555 ? O9 Si6 O10 112.4(16) 7_564 8_555 ? Si2 O1 Si3 146.1(10) 4_564 7_554 ? Si3 O2 Si4 138.9(11) 2_456 8_455 ? Si2 O3 Si4 130.5(12) 6_545 3_645 ? Cu1 O4 Si4 130.6(9) 3_646 4_665 ? Si2 O5 Si5 145.0(11) 2_566 4_664 ? Si3 O6 Si6 149.9(11) 3_656 2_466 ? Cu1 O7 Si5 123.3(10) 8_556 3_756 ? Si5 O8 Si6 141.7(10) 6_655 4_675 ? Cu1 O9 Si6 114.2(9) 2_567 7_565 ? Si2 O10 Si6 134.0(11) 7_564 8_455 ? Cu1 O11 Si3 125.2(9) 6_545 8_456 ? Si4 O12 Si5 142.5(11) 6_645 7_554 ?