# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email wlb6641@163.com _publ_contact_author_name 'Wang, Liangbiao' _publ_author_name 'Liangbiao Wang' data_MgMoN2 _database_code_depnum_ccdc_archive 'CCDC 883584' # Attachment '- MgMoN2 revised.cif' #============================================================================= # 1. CHEMICAL DATA _chemical_name_systematic ; Potassium Lanthanum Titanate ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural 'Mg Mo N2' _chemical_formula_analytical ? _chemical_formula_iupac 'Mg Mo N2' _chemical_formula_sum 'Mg Mo N2' _chemical_formula_weight 148.26 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mg 2.0 0.000 0.000 International_Tables_Vol_C Mo 2.0 0.000 0.000 International_Tables_Vol_C N 4.0 0.000 0.000 International_Tables_Vol_C #============================================================================== # 2. POWDER SPECIMEN AND CRYSTAL DATA __pd_phase_name MgMoN2 _cell_length_a 2.91081 _cell_length_b 2.91081 _cell_length_c 10.55029 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 77.4453 _cell_formula_units_Z 2 _cell_measurement_temperature 298 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 7 y-x,+y,+z 8 -x,y-x,+z+1/2 9 -y,-x,+z 10 x-y,-y,+z+1/2 11 +x,x-y,+z 12 +y,+x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 -7 x-y,-y,-z -8 +x,x-y,-z+1/2 -9 +y,+x,-z -10 y-x,+y,-z+1/2 -11 -x,y-x,-z -12 -y,-x,-z+1/2 _pd_calibration_special_details ? _cell_special_details ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 ? # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial 20 # perpendicular to # equatorial plane _pd_spec_size_equat 20 # 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 ; packed powder pellet ; _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 ? _pd_char_colour black # 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 973K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature 973 # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 3. EXPERIMENTAL DATA _exptl_special_details ? # This 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 ? _diffrn_ambient_temperature 298(2) _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type "PANalytical X'pert PRO" _diffrn_measurement_method 'thin-slice \w' _pd_meas_scan_method cont # 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 7059 _pd_meas_2theta_range_min 10.004 _pd_meas_2theta_range_max 129.990 _pd_meas_2theta_range_inc 0.017 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec ? _pd_instr_dist_spec/detc ? _pd_meas_2theta_fixed ? # The following fields are used to identify the programs used. _computing_data_collection "X'pert Data Collector (PANalytical,2003)" _computing_cell_refinement 'FULLPROF (J. Rodriguez-Carvajal,2000)' _computing_data_reduction "X'pert Data Collector" _computing_structure_solution ; coordinates taken from an isotypic compound (Kenji Toda et al.,1996b) ; _computing_structure_refinement FULLPROF _computing_molecular_graphics 'DIAMOND (Brandenburg, K.,1999.DIAMOND. Crystal Impact GbR, Bonn, Germany.)' _computing_publication_material 'publCIF (Westrip,2010)' #============================================================================== # 4. REFINEMENT DATA _pd_proc_ls_prof_R_factor 0.143 _pd_proc_ls_prof_wR_factor 0.147 _pd_proc_ls_prof_wR_expected 0.0196 _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_parameters 17 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? # The following item is the same as CHI, the square root of 'CHI squared' _refine_ls_goodness_of_fit_all ? _refine_ls_R_I_factor ? _refine_ls_restrained_S_all ? _refine_ls_shift/su_max ? _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 10.004 _pd_proc_2theta_range_max 129.990 _pd_proc_2theta_range_inc 0.017 loop_ _pd_proc_wavelength 1.540600 1.544430 # Each refinement must be accompanied by a listing of the powder data # in CIF format. Each listing should be sent as a separate file consisting # of one data block containing a single powder profile. The value of # _pd_block_diffractogram_id is used to associate each refinement with # its corresponding powder profile, since it must match the value # of _pd_block_id in the file containing the powder data. # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions none _pd_proc_info_data_reduction ? #============================================================================== # 5. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_symmetry_multiplicity Mg MG1 0.0 0.0 0.0 1.0 Biso 2.63985 2 Mo MO2 0.33333 0.66667 0.75 1.0 Biso 0.64004 2 N N3 0.33333 0.66667 0.13840 1.0 Biso 0.01000 4 #============================================================================== # 6. MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag MG1 MG1 2.9108 . 1_445 N MG1 MO2 3.1275 . 1_444 N MG1 N3 2.2263 . 1_445 N MO2 MG1 3.1275 . 1_556 N MO2 MO2 2.9108 . 1_445 N MO2 N3 2.0520 . 2_555 N N3 MG1 2.2263 . 1_555 N N3 MO2 2.0520 . 2_554 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag MG1 MG1 MG1 60.0 1_445 . 1_455 N MG1 MG1 MG1 60.0 1_445 . 1_545 N MG1 MG1 MG1 120.0 1_445 . 1_565 N MG1 MG1 MG1 120.0 1_445 . 1_655 N MG1 MG1 MG1 180.0 1_445 . 1_665 N MG1 MG1 N3 49.176 1_445 . 1_445 N MG1 MG1 N3 90.0 1_445 . 1_545 N MG1 MG1 N3 130.824 1_445 . 1_555 N MG1 MG1 N3 49.176 1_445 . -1_555 N MG1 MG1 N3 90.0 1_445 . -1_565 N MG1 MG1 N3 130.824 1_445 . -1_665 N MG1 MG1 MG1 120.0 1_455 . 1_545 N MG1 MG1 MG1 60.0 1_455 . 1_565 N MG1 MG1 MG1 180.0 1_455 . 1_655 N MG1 MG1 MG1 120.0 1_455 . 1_665 N MG1 MG1 N3 49.176 1_455 . 1_445 N MG1 MG1 N3 130.824 1_455 . 1_545 N MG1 MG1 N3 90.0 1_455 . 1_555 N MG1 MG1 N3 90.0 1_455 . -1_555 N MG1 MG1 N3 49.176 1_455 . -1_565 N MG1 MG1 N3 130.824 1_455 . -1_665 N MG1 MG1 MG1 180.0 1_545 . 1_565 N MG1 MG1 MG1 60.0 1_545 . 1_655 N MG1 MG1 MG1 120.0 1_545 . 1_665 N MG1 MG1 N3 90.0 1_545 . 1_445 N MG1 MG1 N3 49.176 1_545 . 1_545 N MG1 MG1 N3 130.824 1_545 . 1_555 N MG1 MG1 N3 49.176 1_545 . -1_555 N MG1 MG1 N3 130.824 1_545 . -1_565 N MG1 MG1 N3 90.0 1_545 . -1_665 N MG1 MG1 MG1 120.0 1_565 . 1_655 N MG1 MG1 MG1 60.0 1_565 . 1_665 N MG1 MG1 N3 90.0 1_565 . 1_445 N MG1 MG1 N3 130.824 1_565 . 1_545 N MG1 MG1 N3 49.176 1_565 . 1_555 N MG1 MG1 N3 130.824 1_565 . -1_555 N MG1 MG1 N3 49.176 1_565 . -1_565 N MG1 MG1 N3 90.0 1_565 . -1_665 N MG1 MG1 MG1 60.0 1_655 . 1_665 N MG1 MG1 N3 130.824 1_655 . 1_445 N MG1 MG1 N3 49.176 1_655 . 1_545 N MG1 MG1 N3 90.0 1_655 . 1_555 N MG1 MG1 N3 90.0 1_655 . -1_555 N MG1 MG1 N3 130.824 1_655 . -1_565 N MG1 MG1 N3 49.176 1_655 . -1_665 N MG1 MG1 N3 130.824 1_665 . 1_445 N MG1 MG1 N3 90.0 1_665 . 1_545 N MG1 MG1 N3 49.176 1_665 . 1_555 N MG1 MG1 N3 130.824 1_665 . -1_555 N MG1 MG1 N3 90.0 1_665 . -1_565 N MG1 MG1 N3 49.176 1_665 . -1_665 N N3 MG1 N3 81.648 1_445 . 1_545 N N3 MG1 N3 81.648 1_445 . 1_555 N N3 MG1 N3 98.352 1_445 . -1_555 N N3 MG1 N3 98.352 1_445 . -1_565 N N3 MG1 N3 179.9802 1_445 . -1_665 N N3 MG1 N3 81.648 1_545 . 1_555 N N3 MG1 N3 98.352 1_545 . -1_555 N N3 MG1 N3 179.9802 1_545 . -1_565 N N3 MG1 N3 98.352 1_545 . -1_665 N N3 MG1 N3 180.0 1_555 . -1_555 N N3 MG1 N3 98.352 1_555 . -1_565 N N3 MG1 N3 98.352 1_555 . -1_665 N N3 MG1 N3 81.648 -1_555 . -1_565 N N3 MG1 N3 81.648 -1_555 . -1_665 N N3 MG1 N3 81.648 -1_565 . -1_665 N N3 MO2 N3 90.351 2_555 . 2_655 N N3 MO2 N3 90.351 2_555 . 2_665 N N3 MO2 N3 70.305 2_555 . -1_566 N N3 MO2 N3 131.655 2_555 . -1_666 N N3 MO2 N3 131.655 2_555 . -1_676 N N3 MO2 N3 90.351 2_655 . 2_665 N N3 MO2 N3 131.655 2_655 . -1_566 N N3 MO2 N3 70.305 2_655 . -1_666 N N3 MO2 N3 131.655 2_655 . -1_676 N N3 MO2 N3 131.655 2_665 . -1_566 N N3 MO2 N3 131.655 2_665 . -1_666 N N3 MO2 N3 70.305 2_665 . -1_676 N N3 MO2 N3 90.351 -1_566 . -1_666 N N3 MO2 N3 90.351 -1_566 . -1_676 N N3 MO2 N3 90.351 -1_666 . -1_676 N MG1 N3 MG1 81.648 1_555 . 1_565 N MG1 N3 MG1 81.648 1_555 . 1_665 N MG1 N3 MO2 93.854 1_555 . 2_554 N MG1 N3 MO2 93.854 1_555 . 2_654 N MG1 N3 MO2 174.029 1_555 . 2_664 N MG1 N3 MG1 81.648 1_565 . 1_665 N MG1 N3 MO2 93.854 1_565 . 2_554 N MG1 N3 MO2 174.029 1_565 . 2_654 N MG1 N3 MO2 93.854 1_565 . 2_664 N MG1 N3 MO2 174.029 1_665 . 2_554 N MG1 N3 MO2 93.854 1_665 . 2_654 N MG1 N3 MO2 93.854 1_665 . 2_664 N MO2 N3 MO2 90.351 2_554 . 2_654 N MO2 N3 MO2 90.351 2_554 . 2_664 N MO2 N3 MO2 90.351 2_654 . 2_664 N #============================================================================== # Additional structures (sections 5-10 and associated data_? identifiers) # may be added at this point. #============================================================================== # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./