# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1005_auto
_database_code_depnum_ccdc_archive 'CCDC 2259152'
loop_
_audit_author_name
_audit_author_address
'Xiaoming Wang'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            La5BaV2N7O3
_chemical_name_systematic        La5BaV2N7O3
_chemical_formula_moiety         'Ba La5 N7 O3 V2'
_chemical_formula_sum            'Ba La5 N7 O3 V2'
_chemical_formula_weight         1079.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ba La V N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   6.88330(10)
_cell_length_b                   6.88330(10)
_cell_length_c                   11.3400(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     537.287(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2027
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.6370
_cell_measurement_theta_min      7.8040
_shelx_estimated_absorpt_T_max   0.250
_shelx_estimated_absorpt_T_min   0.114
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -28.00   0.50    1.00    --  -46.82 -66.00 -37.00  184
  2  ω    -25.00  69.00   0.50    1.00    --   46.82 -73.00  92.00  188
  3  ω   -125.00 -26.00   0.50    1.26    --  -99.00  82.00 -28.00  198
  4  ω    -90.00 -26.00   0.50    1.26    --  -99.00  73.00-138.00  128
  5  ω     86.00 178.00   0.50    1.26    --  108.75  82.00 -28.00  184
  6  ω     90.00 178.00   0.50    1.26    --  108.75  66.00  96.00  176
  7  ω     36.00  97.00   0.50    1.26    --  108.75 -73.00  92.00  122
  8  ω     87.00 178.00   0.50    1.26    --  108.75  73.00-138.00  182
  9  ω   -120.00 -74.00   0.50    1.00    --  -46.82-125.00  60.00   92
 10  ω    -23.00  29.00   0.50    1.00    --  -46.82  19.00-150.00  104
 11  ω   -120.00 -74.00   0.50    1.00    --  -46.82-125.00-120.00   92
 12  ω     94.00 178.00   0.50    1.26    --  108.75  45.00 -30.00  168
 13  ω     91.00 178.00   0.50    1.26    --  108.75  61.00   0.00  174
 14  ω     94.00 178.00   0.50    1.26    --  108.75  45.00-150.00  168
 15  ω     91.00 178.00   0.50    1.26    --  108.75  61.00  60.00  174
 16  ω     93.00 178.00   0.50    1.26    --  108.75  30.00   0.00  170
 17  ω     36.00 109.00   0.50    1.26    --  108.75 -77.00 -60.00  146
 18  ω     36.00 106.00   0.50    1.26    --  108.75 -94.00   0.00  140
 19  ω     91.00 178.00   0.50    1.26    --  108.75  15.00-150.00  174
 20  ω     91.00 178.00   0.50    1.26    --  108.75  15.00 -60.00  174
 21  ω     94.00 178.00   0.50    1.26    --  108.75  45.00  60.00  168
 22  ω     94.00 178.00   0.50    1.26    --  108.75  45.00  30.00  168
 23  ω     85.00 178.00   0.50    1.26    --  108.75  77.00-180.00  186
 24  ω     36.00  73.00   0.50    1.26    --  108.75 -61.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω 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_source                   ?
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                167
_reflns_number_total             167
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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+0.001xFc²λ³/sin(2θ)]^-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_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.258
_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/[σ²(Fo²)+(0.0161P)²+10.3988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0403
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.17155(5) 0.32845(5) 0.500000 0.0038(2) Uani 1 4 d S T P A .
Ba1 Ba 0.500000 0.500000 0.250000 0.0056(3) Uani 0.5 8 d S T P A 1
V1 V 0.500000 0.000000 0.250000 0.0032(5) Uani 1 8 d S T P . .
O2 O 0.500000 0.500000 0.500000 0.017(2) Uani 1 8 d S T P . .
N1 N 0.3560(7) 0.1440(7) 0.3503(5) 0.0115(12) Uani 0.875 2 d S T P A 3
La2 La 0.500000 0.500000 0.250000 0.0056(3) Uani 0.5 8 d S T P A 2
O1 O 0.3560(7) 0.1440(7) 0.3503(5) 0.0115(12) Uani 0.125 2 d S T P A 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 O2 2.55061(16) 13_545 ?
La1 N1 2.471(6) 18_556 ?
La1 N1 2.471(6) . ?
La1 O1 2.471(6) . ?
Ba1 V1 3.44165(5) 25_655 ?
Ba1 V1 3.44165(5) . ?
Ba1 O2 2.83500(5) 5_655 ?
Ba1 O2 2.83500(5) . ?
V1 N1 1.805(6) . ?
V1 N1 1.805(6) 27 ?
V1 N1 1.805(6) 2_655 ?
V1 N1 1.805(6) 28_545 ?
V1 La2 3.44165(5) . ?
V1 O1 1.805(6) . ?
O2 La2 2.83500(5) . ?

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
N1 La1 N1 86.8(3) 18_556 . ?
V1 Ba1 V1 90.0 25_655 . ?
O2 Ba1 V1 90.0 5_655 . ?
O2 Ba1 V1 90.0 5_655 25_655 ?
O2 Ba1 V1 90.0 . 25_655 ?
O2 Ba1 V1 90.0 . . ?
O2 Ba1 O2 180.0 5_655 . ?
La1 V1 La1 137.935(11) 9_544 19_556 ?
La1 V1 La1 61.002(16) 9_544 25 ?
La1 V1 La1 137.935(10) 3_655 9_544 ?
La1 V1 La1 137.935(11) 25 19_556 ?
La1 V1 La1 137.935(10) 3_655 25 ?
La1 V1 La1 61.002(16) 3_655 19_556 ?
La1 V1 Ba1 68.968(5) 9_544 25_655 ?
La1 V1 Ba1 68.968(5) 25 25 ?
La1 V1 Ba1 68.968(5) 3_655 25_655 ?
La1 V1 Ba1 111.032(5) 25 25_655 ?
La1 V1 Ba1 68.968(5) 19_556 25 ?
La1 V1 Ba1 111.032(5) 19_556 25_655 ?
La1 V1 Ba1 111.032(5) 9_544 25 ?
La1 V1 Ba1 111.032(5) 3_655 25 ?
La1 V1 La2 68.968(5) 3_655 . ?
La1 V1 La2 111.032(5) 19_556 . ?
La1 V1 La2 68.968(5) 25 . ?
La1 V1 La2 111.032(5) 9_544 . ?
Ba1 V1 Ba1 180.0 25 25_655 ?
N1 V1 La1 57.12(16) 28_545 25 ?
N1 V1 La1 57.12(16) 27 25 ?
N1 V1 La1 57.12(16) . 3_655 ?
N1 V1 La1 159.56(19) 27 19_556 ?
N1 V1 La1 159.56(19) 28_545 3_655 ?
N1 V1 La1 98.6(2) . 25 ?
N1 V1 La1 98.6(2) 27 3_655 ?
N1 V1 La1 159.56(19) 2_655 25 ?
N1 V1 La1 98.6(2) 28_545 19_556 ?
N1 V1 La1 57.12(16) 2_655 3_655 ?
N1 V1 La1 57.12(16) . 19_556 ?
N1 V1 La1 57.12(16) 2_655 19_556 ?
N1 V1 N1 113.4(2) 2_655 27 ?
N1 V1 N1 101.9(4) 28_545 27 ?
N1 V1 N1 113.4(2) . 28_545 ?
N1 V1 N1 113.4(2) . 27 ?
O1 V1 La1 98.6(2) . 25 ?
O1 V1 La1 57.12(16) . 3_655 ?
O1 V1 La1 57.12(16) . 19_556 ?
O1 V1 N1 113.4(2) . 27 ?
O1 V1 N1 113.4(2) . 28_545 ?
La1 O2 La1 180.0 19_566 3_655 ?
La1 O2 La1 180.0 17_666 . ?
La1 O2 La1 90.0 19_566 . ?
La1 O2 La1 90.0 3_655 . ?
La1 O2 La1 90.0 17_666 19_566 ?
La1 O2 La1 90.0 17_666 3_655 ?
La1 O2 Ba1 90.0 17_666 17_666 ?
La1 O2 Ba1 90.0 19_566 . ?
La1 O2 Ba1 90.0 . . ?
La1 O2 Ba1 90.0 19_566 17_666 ?
La1 O2 Ba1 90.0 3_655 . ?
La1 O2 Ba1 90.0 3_655 17_666 ?
La1 O2 Ba1 90.0 . 17_666 ?
La1 O2 Ba1 90.0 17_666 . ?
La1 O2 La2 90.0 17_666 . ?
La1 O2 La2 90.0 3_655 . ?
La1 O2 La2 90.0 19_566 . ?
La1 O2 La2 90.0 . . ?
Ba1 O2 Ba1 180.0 17_666 . ?
La1 N1 La1 86.94(16) . 19_556 ?
La1 N1 La1 74.37(15) 3_655 19_556 ?
La1 N1 La1 86.94(16) . 3_655 ?
V1 N1 La1 89.6(2) . 3_655 ?
V1 N1 La1 175.7(3) . . ?
V1 N1 La1 89.6(2) . 19_556 ?
V1 La2 V1 90.0 25_655 . ?
O2 La2 V1 90.0 5_655 25_655 ?
O2 La2 V1 90.0 . . ?
O2 La2 V1 90.0 . 25_655 ?
O2 La2 V1 90.0 5_655 . ?
O2 La2 O2 180.0 5_655 . ?
La1 O1 La1 74.37(15) 3_655 19_556 ?
La1 O1 La1 86.94(16) . 19_556 ?
La1 O1 La1 86.94(16) . 3_655 ?
V1 O1 La1 89.6(2) . 19_556 ?
V1 O1 La1 175.7(3) . . ?
V1 O1 La1 89.6(2) . 3_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 V1 N1 La1 -142.82(8) 9_544 . . 3_655 ?
La1 V1 N1 La1 142.82(8) 25 . . 19_556 ?
La1 V1 N1 La1 142.82(8) 9_544 . . 19_556 ?
La1 V1 N1 La1 74.37(15) 19_556 . . 3_655 ?
La1 V1 N1 La1 -74.37(15) 3_655 . . 19_556 ?
La1 V1 N1 La1 -142.82(8) 25 . . 3_655 ?
La1 V1 O1 La1 -142.82(8) 9_544 . . 3_655 ?
La1 V1 O1 La1 142.82(8) 9_544 . . 19_556 ?
La1 V1 O1 La1 -74.37(15) 3_655 . . 19_556 ?
La1 V1 O1 La1 -142.82(8) 25 . . 3_655 ?
La1 V1 O1 La1 74.37(15) 19_556 . . 3_655 ?
La1 V1 O1 La1 142.82(8) 25 . . 19_556 ?
N1 V1 N1 La1 85.03(3) 28_545 . . 19_556 ?
N1 V1 N1 La1 159.40(18) 28_545 . . 3_655 ?
N1 V1 N1 La1 -85.03(3) 27 . . 3_655 ?
N1 V1 N1 La1 -37.18(8) 2_655 . . 19_556 ?
N1 V1 N1 La1 37.18(8) 2_655 . . 3_655 ?
N1 V1 N1 La1 -159.40(18) 27 . . 19_556 ?

_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
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
