# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./