#============================================================================= data_global #============================================================================= # PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Gemei Cai' _publ_contact_author_address ; School of Materials Science and Engineering Science Center for Phase Diagram & Materials Design and Manufacture Central South University, Changsha, Hunan 410083, People's Republic of China ; _publ_contact_author_email caigemei@csu.edu.cn _publ_contact_author_fax '86(731)88877732' _publ_contact_author_phone '86(731)88877732' _publ_contact_letter ; Please consider this CIF submission for publication as a full paper in Acta Cryst. Section C. The figures, Transfer of Copyright Agreement form and powder profile will be sent on receipt of your acknowledgment letter. ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO # Definition of non standard CIF items (Reliability indices used in FULLPROF) loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # Name Explanation Standard? # ------ ----------- --------- '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no #============================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; 'Phase relation, structure and properties of borate MgYB~5~O~10~ in MgO-Y~2~O~3~-B~2~O~3~ system' ; _publ_section_title_footnote ; ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Zhang, Jing' . ; School of Materials Science and Engineering Science Center for Phase Diagram & Materials Design and Manufacture Central South University, Changsha, Hunan 410083, People's Republic of China ; 'Tao, Xiaoma' . ; College of Physical Science and Technology Guangxi University, Nanning 530004 People's Republic of China ; 'Cai, Gemei' . ; School of Materials Science and Engineering Science Center for Phase Diagram & Materials Design and Manufacture Central South University, Changsha, Hunan 410083, People's Republic of China ; 'Jin, Zhanpeng' . ; School of Materials Science and Engineering Science Center for Phase Diagram & Materials Design and Manufacture Central South University, Changsha, Hunan 410083, People's Republic of China ; #============================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; Magnesium Indium Pentaborate ; _chemical_name_common 'Magnesium Yttrium Pentaborate' _chemical_formula_moiety 'B5 Mg O10 Y' _chemical_formula_structural 'Mg Y (B5 O10)' _chemical_formula_analytical ? _chemical_formula_iupac 'Mg Y (B5 O10)' _chemical_formula_sum 'B5 Mg O10 Y' _chemical_formula_weight 327.26 _chemical_melting_point ? _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 y 17.77600 1.40290 10.29460 12.80060 5.72629 0.12560 3.26588 104.35400 1.91213 -0.38600 2.02500 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 mg 5.42040 2.82750 2.17350 79.26110 1.22690 0.38080 2.30730 7.19370 0.85840 0.16500 0.17700 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 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320 0.00800 0.00400 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 Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5113(2) _cell_length_b 7.5892(2) _cell_length_c 12.2460(3) _cell_angle_alpha 90.0 _cell_angle_beta 130.200(1) _cell_angle_gamma 90.0 _cell_volume 604.18(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 64.5 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.598 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial 15 # perpendicular to # equatorial plane _pd_spec_size_equat 35 # parallel to # scattering vector # in transmission _pd_spec_size_thick 1 # 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. ; ? ; _pd_spec_mount_mode reflection # options are 'reflection' # or 'transmission' _pd_spec_shape flat_sheet # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology plate-like _pd_char_colour white # 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 ? _pd_prep_temperature 973 #============================================================================= # 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 ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 293 _diffrn_source 'rotating-anode x-ray tube' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu Ka' _diffrn_source_target Cu _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'D/Max 2500' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _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 6249 _pd_meas_2theta_range_min 5.00800 _pd_meas_2theta_range_max 129.96800 _pd_meas_2theta_range_inc 0.0200 #============================================================================= # 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 ? _pd_proc_ls_background_function ? _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 0.0255 _pd_proc_ls_prof_wR_factor 0.0320 _pd_proc_ls_prof_wR_expected 0.0172 # The following item is the same as CHI, the square root of 'CHI squared' _refine_ls_goodness_of_fit_all 1.86 # Items related to LS refinement _refine_ls_R_I_factor 2.84 _refine_ls_number_reflns 1014 _refine_ls_number_parameters 75 _refine_ls_number_restraints 0 _refine_ls_shift/su_max .01 _refine_ls_shift/su_mean ? # 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 5.0080 _pd_proc_2theta_range_max 129.9680 _pd_proc_2theta_range_inc 0.0200 loop_ _pd_proc_wavelength 1.54050 1.54440 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # 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 ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 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 # Not in version 2.0.1 _atom_site_type_symbol Y .0535(1) .8145(1) .2388(1) 0.01045 1.00000 Uiso Y Mg .4701(2) .0955(2) .3714(2) 0.00426 1.00000 Uiso Mg O1 .2008(2) .2892(2) .2323(1) 0.00245 1.00000 Uiso O O2 .6856(2) .0906(1) .1964(1) 0.00245 1.00000 Uiso O O3 .3108(2) .4630(1) .1242(1) 0.00245 1.00000 Uiso O O4 .2348(2) .0275(2) .1498(1) 0.00245 1.00000 Uiso O O5 .0960(2) .6130(1) .4202(1) 0.00245 1.00000 Uiso O O6 .0267(2) .2284(2) .4816(1) 0.00245 1.00000 Uiso O O7 .5477(2) .3463(2) .3655(1) 0.00245 1.00000 Uiso O O8 .3375(2) .1258(2) .0156(1) 0.00245 1.00000 Uiso O O9 .5721(2) .3539(2) .0669(1) 0.00245 1.00000 Uiso O O10 .1287(2) .0528(2) .3802(1) 0.00245 1.00000 Uiso O B1 .3589(2) .4386(2) .2657(1) 0.00571 1.00000 Uiso B B2 .5358(2) .1946(2) .0965(1) 0.00571 1.00000 Uiso B B3 .0959(2) .1740(2) .1084(1) 0.00571 1.00000 Uiso B B4 .2984(2) .5329(2) .5698(1) 0.00571 1.00000 Uiso B B5 .1528(2) .4052(1) -.0006(1) 0.00571 1.00000 Uiso B # 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 _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mg O1 . . 2.297(2) yes Mg O3 2_655 . 2.089(3) yes Mg O4 . . 2.151(2) yes Mg O7 . . 2.032(2) yes Mg O9 . 4_555 1.987(3) yes Mg O9 2_655 . 2.101(2) yes Y O1 . 2_555 2.415(2) yes Y O2 . 2_655 2.484(1) yes Y O4 . 1_565 2.890(2) yes Y O5 . . 2.524(2) yes Y O5 . 2_555 2.710(1) yes Y O6 . 2_555 2.407(2) yes Y O8 . 3_565 2.757(1) yes Y O9 . 2_655 2.474(1) yes Y O10 . 1_565 2.291(1) yes Y O10 . 2_555 2.357(1) yes B1 O1 . . 1.599(2) yes B1 O2 . 2_655 1.385(2) yes B1 O3 . . 1.513(2) yes B1 O7 . . 1.425(2) yes B2 O2 . . 1.316(1) yes B2 O8 . . 1.394(2) yes B2 O9 . . 1.354(2) yes B3 O1 . . 1.455(2) yes B3 O4 . . 1.455(2) yes B3 O5 2_555 . 1.505(2) yes B3 O6 4_555 . 1.458(2) yes B4 O4 . 4_555 1.466(3) yes B4 O5 . . 1.618(1) yes B4 O7 . 3_666 1.358(2) yes B4 O8 . 4_555 1.512(2) yes B5 O3 . . 1.297(1) yes B5 O6 . 5_555 1.388(2) yes B5 O10 4_555 . 1.374(2) yes 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 O1 B1 O2 . . 2_655 108.0(1) yes O1 B1 O3 . . . 103.5(1) yes O1 B1 O7 . . . 99.7(1) yes O2 B1 O3 2_655 . . 110.6(1) yes O2 B1 O7 2_655 . . 121.5(1) yes O3 B1 O7 . . . 111.3(1) yes O2 B2 O8 . . . 116.0(1) yes O2 B2 O9 . . . 122.2(1) yes O8 B2 O9 . . . 121.7(1) yes O1 B3 O4 . . . 106.4(1) yes O1 B3 O5 2_555 2_555 . 105.7(1) yes O1 B3 O6 4_555 4_555 . 111.1(1) yes O4 B3 O5 2_555 2_555 . 111.2(1) yes O4 B3 O6 4_555 4_555 . 116.0(1) yes O5 B3 O6 3_566 4_555 . 106.1(1) yes O4 B4 O5 4_555 . . 106.9(1) yes O4 B4 O7 4_555 . 3_666 117.0(1) yes O4 B4 O8 4_555 . 4_555 109.0(1) yes O5 B4 O7 . . 3_666 109.2(1) yes O5 B4 O8 . . 4_555 100.2(1) yes O7 B4 O8 3_666 . 4_555 113.0(1) yes O3 B5 O6 4_555 4_555 . 122.7(1) yes O3 B5 O10 4_555 4_555 . 120.2(1) yes O6 B5 O10 . 4_555 . 115.6(1) yes #============================================================================= # end