# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1912425'
loop_
_audit_author_name
_audit_author_address
'MAN-RONG LI'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-04-26 deposited with the CCDC.	2019-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Mn3TeO6
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Mn3TeO6
_chemical_formula_sum            'Mn3 O6 Te'
_chemical_formula_weight         388.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.2856(2)
_cell_length_b                   5.4480(2)
_cell_length_c                   7.7968(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.371(4)
_cell_angle_gamma                90
_cell_volume                     224.512(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2310
_cell_measurement_theta_min      4.5340
_cell_measurement_theta_max      41.5240

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.746
_exptl_crystal_F_000             350
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    14.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.88998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2385
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.564
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             420
_reflns_number_gt                389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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/[σ²(Fo²)+(0.0242P)²+0.1007P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0156(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         420
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0431
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 0.01186(12) 0.95302(15) 0.23989(7) 0.0053(2) Uani 1 1 d . . . . .
Mn2 Mn 0.0000 0.5000 0.0000 0.0040(2) Uani 1 2 d S . P . .
Te1 Te 0.0000 0.5000 0.5000 0.00271(18) Uani 1 2 d S . P . .
O1 O 0.1669(5) 0.2103(5) 0.4178(3) 0.0068(6) Uani 1 1 d . . . . .
O2 O 0.3007(5) 0.6779(5) 0.4481(3) 0.0086(6) Uani 1 1 d . . . . .
O3 O 0.1268(5) 0.4240(5) 0.7276(3) 0.0050(6) Uani 1 1 d . . . . .


_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
Mn1 O1 2.132(3) 1_565 ?
Mn1 O3 2.144(3) 4_575 ?
Mn1 O2 2.157(3) 2 ?
Mn1 O3 2.196(3) 3_566 ?
Mn1 O1 2.484(3) 2 ?
Mn1 Mn2 3.0971(8) . ?
Mn1 Te1 3.1952(7) . ?
Mn1 Te1 3.2068(6) 2 ?
Mn2 O2 2.085(3) 4_575 ?
Mn2 O2 2.085(3) 2_545 ?
Mn2 O1 2.193(3) 4_565 ?
Mn2 O1 2.193(3) 2 ?
Mn2 O3 2.269(2) 3_566 ?
Mn2 O3 2.269(2) 1_554 ?
Mn2 Mn1 3.0971(8) 3_565 ?
Te1 O2 1.907(3) 3_566 ?
Te1 O2 1.907(3) . ?
Te1 O1 1.920(3) . ?
Te1 O1 1.920(3) 3_566 ?
Te1 O3 1.938(3) . ?
Te1 O3 1.938(3) 3_566 ?
Te1 Mn1 3.1952(7) 3_566 ?
Te1 Mn1 3.2068(6) 2_545 ?
Te1 Mn1 3.2068(6) 4_576 ?
O1 Mn1 2.132(3) 1_545 ?
O1 Mn2 2.193(3) 2_545 ?
O1 Mn1 2.484(3) 2_545 ?
O2 Mn2 2.085(3) 2 ?
O2 Mn1 2.157(3) 2_545 ?
O3 Mn1 2.144(3) 4_676 ?
O3 Mn1 2.196(3) 3_566 ?
O3 Mn2 2.269(2) 1_556 ?

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
O1 Mn1 O3 100.63(11) 1_565 4_575 ?
O1 Mn1 O2 83.82(11) 1_565 2 ?
O3 Mn1 O2 103.43(11) 4_575 2 ?
O1 Mn1 O3 131.84(10) 1_565 3_566 ?
O3 Mn1 O3 88.85(7) 4_575 3_566 ?
O2 Mn1 O3 139.90(10) 2 3_566 ?
O1 Mn1 O1 114.26(6) 1_565 2 ?
O3 Mn1 O1 142.74(10) 4_575 2 ?
O2 Mn1 O1 69.36(10) 2 2 ?
O3 Mn1 O1 77.81(9) 3_566 2 ?
O1 Mn1 Mn2 157.37(8) 1_565 . ?
O3 Mn1 Mn2 101.92(8) 4_575 . ?
O2 Mn1 Mn2 92.85(7) 2 . ?
O3 Mn1 Mn2 47.07(6) 3_566 . ?
O1 Mn1 Mn2 44.61(6) 2 . ?
O1 Mn1 Te1 95.96(7) 1_565 . ?
O3 Mn1 Te1 104.31(7) 4_575 . ?
O2 Mn1 Te1 151.80(8) 2 . ?
O3 Mn1 Te1 36.53(7) 3_566 . ?
O1 Mn1 Te1 85.37(6) 2 . ?
Mn2 Mn1 Te1 76.549(18) . . ?
O1 Mn1 Te1 91.12(7) 1_565 2 ?
O3 Mn1 Te1 135.73(7) 4_575 2 ?
O2 Mn1 Te1 35.24(7) 2 2 ?
O3 Mn1 Te1 114.35(7) 3_566 2 ?
O1 Mn1 Te1 36.74(6) 2 2 ?
Mn2 Mn1 Te1 74.013(15) . 2 ?
Te1 Mn1 Te1 116.81(2) . 2 ?
O2 Mn2 O2 180.00(14) 4_575 2_545 ?
O2 Mn2 O1 88.82(10) 4_575 4_565 ?
O2 Mn2 O1 91.18(10) 2_545 4_565 ?
O2 Mn2 O1 91.18(10) 4_575 2 ?
O2 Mn2 O1 88.82(10) 2_545 2 ?
O1 Mn2 O1 180.00(13) 4_565 2 ?
O2 Mn2 O3 82.88(10) 4_575 3_566 ?
O2 Mn2 O3 97.12(10) 2_545 3_566 ?
O1 Mn2 O3 97.32(9) 4_565 3_566 ?
O1 Mn2 O3 82.68(9) 2 3_566 ?
O2 Mn2 O3 97.12(10) 4_575 1_554 ?
O2 Mn2 O3 82.88(10) 2_545 1_554 ?
O1 Mn2 O3 82.68(9) 4_565 1_554 ?
O1 Mn2 O3 97.32(9) 2 1_554 ?
O3 Mn2 O3 180.0 3_566 1_554 ?
O2 Mn2 Mn1 123.05(8) 4_575 3_565 ?
O2 Mn2 Mn1 56.95(8) 2_545 3_565 ?
O1 Mn2 Mn1 52.70(7) 4_565 3_565 ?
O1 Mn2 Mn1 127.30(7) 2 3_565 ?
O3 Mn2 Mn1 134.88(7) 3_566 3_565 ?
O3 Mn2 Mn1 45.12(7) 1_554 3_565 ?
O2 Mn2 Mn1 56.95(8) 4_575 . ?
O2 Mn2 Mn1 123.05(8) 2_545 . ?
O1 Mn2 Mn1 127.30(7) 4_565 . ?
O1 Mn2 Mn1 52.70(7) 2 . ?
O3 Mn2 Mn1 45.12(7) 3_566 . ?
O3 Mn2 Mn1 134.88(7) 1_554 . ?
Mn1 Mn2 Mn1 180.0 3_565 . ?
O2 Te1 O2 180.0 3_566 . ?
O2 Te1 O1 92.20(11) 3_566 . ?
O2 Te1 O1 87.80(11) . . ?
O2 Te1 O1 87.80(11) 3_566 3_566 ?
O2 Te1 O1 92.20(11) . 3_566 ?
O1 Te1 O1 180.0 . 3_566 ?
O2 Te1 O3 88.92(11) 3_566 . ?
O2 Te1 O3 91.08(11) . . ?
O1 Te1 O3 88.46(11) . . ?
O1 Te1 O3 91.54(11) 3_566 . ?
O2 Te1 O3 91.08(11) 3_566 3_566 ?
O2 Te1 O3 88.92(11) . 3_566 ?
O1 Te1 O3 91.54(11) . 3_566 ?
O1 Te1 O3 88.46(11) 3_566 3_566 ?
O3 Te1 O3 180.0 . 3_566 ?
O2 Te1 Mn1 56.84(9) 3_566 3_566 ?
O2 Te1 Mn1 123.16(9) . 3_566 ?
O1 Te1 Mn1 65.67(8) . 3_566 ?
O1 Te1 Mn1 114.34(8) 3_566 3_566 ?
O3 Te1 Mn1 42.42(8) . 3_566 ?
O3 Te1 Mn1 137.58(8) 3_566 3_566 ?
O2 Te1 Mn1 123.16(9) 3_566 . ?
O2 Te1 Mn1 56.84(9) . . ?
O1 Te1 Mn1 114.33(8) . . ?
O1 Te1 Mn1 65.67(8) 3_566 . ?
O3 Te1 Mn1 137.57(8) . . ?
O3 Te1 Mn1 42.42(8) 3_566 . ?
Mn1 Te1 Mn1 180.0 3_566 . ?
O2 Te1 Mn1 139.27(8) 3_566 2_545 ?
O2 Te1 Mn1 40.73(8) . 2_545 ?
O1 Te1 Mn1 50.70(8) . 2_545 ?
O1 Te1 Mn1 129.30(8) 3_566 2_545 ?
O3 Te1 Mn1 104.02(8) . 2_545 ?
O3 Te1 Mn1 75.98(8) 3_566 2_545 ?
Mn1 Te1 Mn1 109.129(14) 3_566 2_545 ?
Mn1 Te1 Mn1 70.870(14) . 2_545 ?
O2 Te1 Mn1 40.73(8) 3_566 4_576 ?
O2 Te1 Mn1 139.27(8) . 4_576 ?
O1 Te1 Mn1 129.30(8) . 4_576 ?
O1 Te1 Mn1 50.70(8) 3_566 4_576 ?
O3 Te1 Mn1 75.98(8) . 4_576 ?
O3 Te1 Mn1 104.02(8) 3_566 4_576 ?
Mn1 Te1 Mn1 70.871(14) 3_566 4_576 ?
Mn1 Te1 Mn1 109.130(14) . 4_576 ?
Mn1 Te1 Mn1 180.0 2_545 4_576 ?
Te1 O1 Mn1 125.59(14) . 1_545 ?
Te1 O1 Mn2 134.56(14) . 2_545 ?
Mn1 O1 Mn2 98.70(11) 1_545 2_545 ?
Te1 O1 Mn1 92.56(10) . 2_545 ?
Mn1 O1 Mn1 106.80(10) 1_545 2_545 ?
Mn2 O1 Mn1 82.69(9) 2_545 2_545 ?
Te1 O2 Mn2 143.84(14) . 2 ?
Te1 O2 Mn1 104.03(12) . 2_545 ?
Mn2 O2 Mn1 112.10(12) 2 2_545 ?
Te1 O3 Mn1 107.27(11) . 4_676 ?
Te1 O3 Mn1 101.05(12) . 3_566 ?
Mn1 O3 Mn1 127.19(13) 4_676 3_566 ?
Te1 O3 Mn2 135.69(14) . 1_556 ?
Mn1 O3 Mn2 100.80(11) 4_676 1_556 ?
Mn1 O3 Mn2 87.81(9) 3_566 1_556 ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.176

_shelxl_version_number           2013-2

