BaLa5V2O3N7: A Novel Anti-Perovskite Oxynitride for Electrode Applications
Zhang, Shirui; Wang, Xiaoming; Fang, Leiming; Li, Jiachen; Xu, Yingying; Ren, Zihan; Yang, Zupei; Kuang, Xiaojun; Jiao, Huan; Chemical Communications  (2023) –; doi:10.1039/D3CC02785F

data_7131968
_publ_section_title
;
 BaLa5V2O3N7: A Novel Anti-Perovskite Oxynitride for Electrode
 Applications
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02785F
_journal_year                    2023
_chemical_formula_moiety         'Ba La5 N7 O3 V2'
_chemical_formula_sum            'Ba La5 N7 O3 V2'
_chemical_formula_weight         1079.84
_chemical_name_common            La5BaV2N7O3
_chemical_name_systematic        La5BaV2N7O3
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-04-26 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.88330(10)
_cell_length_b                   6.88330(10)
_cell_length_c                   11.3400(2)
_cell_measurement_reflns_used    2027
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.6370
_cell_measurement_theta_min      7.8040
_cell_volume                     537.287(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -120.00 -28.00   0.50    1.00    --  -46.82 -66.00 -37.00  184
  2  \w    -25.00  69.00   0.50    1.00    --   46.82 -73.00  92.00  188
  3  \w   -125.00 -26.00   0.50    1.26    --  -99.00  82.00 -28.00  198
  4  \w    -90.00 -26.00   0.50    1.26    --  -99.00  73.00-138.00  128
  5  \w     86.00 178.00   0.50    1.26    --  108.75  82.00 -28.00  184
  6  \w     90.00 178.00   0.50    1.26    --  108.75  66.00  96.00  176
  7  \w     36.00  97.00   0.50    1.26    --  108.75 -73.00  92.00  122
  8  \w     87.00 178.00   0.50    1.26    --  108.75  73.00-138.00  182
  9  \w   -120.00 -74.00   0.50    1.00    --  -46.82-125.00  60.00   92
 10  \w    -23.00  29.00   0.50    1.00    --  -46.82  19.00-150.00  104
 11  \w   -120.00 -74.00   0.50    1.00    --  -46.82-125.00-120.00   92
 12  \w     94.00 178.00   0.50    1.26    --  108.75  45.00 -30.00  168
 13  \w     91.00 178.00   0.50    1.26    --  108.75  61.00   0.00  174
 14  \w     94.00 178.00   0.50    1.26    --  108.75  45.00-150.00  168
 15  \w     91.00 178.00   0.50    1.26    --  108.75  61.00  60.00  174
 16  \w     93.00 178.00   0.50    1.26    --  108.75  30.00   0.00  170
 17  \w     36.00 109.00   0.50    1.26    --  108.75 -77.00 -60.00  146
 18  \w     36.00 106.00   0.50    1.26    --  108.75 -94.00   0.00  140
 19  \w     91.00 178.00   0.50    1.26    --  108.75  15.00-150.00  174
 20  \w     91.00 178.00   0.50    1.26    --  108.75  15.00 -60.00  174
 21  \w     94.00 178.00   0.50    1.26    --  108.75  45.00  60.00  168
 22  \w     94.00 178.00   0.50    1.26    --  108.75  45.00  30.00  168
 23  \w     85.00 178.00   0.50    1.26    --  108.75  77.00-180.00  186
 24  \w     36.00  73.00   0.50    1.26    --  108.75 -61.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024551000
_diffrn_orient_matrix_UB_12      0.1484947000
_diffrn_orient_matrix_UB_13      0.1016129000
_diffrn_orient_matrix_UB_21      -0.1948979000
_diffrn_orient_matrix_UB_22      0.0837114000
_diffrn_orient_matrix_UB_23      -0.0433418000
_diffrn_orient_matrix_UB_31      -0.1099236000
_diffrn_orient_matrix_UB_32      -0.1451047000
_diffrn_orient_matrix_UB_33      0.0790629000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3219
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.826
_diffrn_reflns_theta_min         7.814
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    191.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    6.675
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_preparation
'A single crystal BaLa5V2O3N7 was prepared by ammonothermal method with the addition of Li3N/LiF as the flux. Ba3N2, LaN, V2O5, Li3N and LiF reaction materials were successively weighed and ground evenly in an agate mortar. The temperature rises to 1080?0C at a rate of 3?0C/min, constant temperature for 10 h to promote the full reaction of raw materials.'
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.00009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+10.3988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                167
_reflns_number_total             167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02785f2.cif
_cod_data_source_block           exp_1005_auto
_cod_original_cell_volume        537.287(18)
_cod_database_code               7131968
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Ba La V N'
_shelx_estimated_absorpt_t_max   0.250
_shelx_estimated_absorpt_t_min   0.114
_olex2_refinement_description
;
1. Shared sites
{N1, O1}
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(O1)
Uanis(La2) = Uanis(Ba1)
3. Others
 Fixed Sof: Ba1(0.0625) N1(0.4375) La2(0.0625) O1(0.0625)
;
_shelx_res_checksum              44439
_shelx_hkl_checksum              77230
_olex2_exptl_crystal_mounting_method 'MiTeGen loop rings'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.473
_oxdiff_exptl_absorpt_empirical_full_min 0.517