# 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_MTO
_database_code_depnum_ccdc_archive 'CCDC 1912424'
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.
;
_chemical_name_mineral           Mn3TeO6
_cell_length_a                   5.2945(1)
_cell_length_b                   5.4527(1)
_cell_length_c                   7.8092(1)
_cell_angle_alpha                90
_cell_angle_beta                 90.37(1)
_cell_angle_gamma                90
_cell_volume                     225.44(1)
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P121/n1
_chemical_formula_sum            'Mn3 Te1 O6 '
_symmetry_cell_setting           monoclinic
_chemical_formula_weight         388.42
_exptl_crystal_description       powder
_cell_measurement_theta_min      1
_cell_measurement_theta_max      45
_cell_measurement_temperature    298
_diffrn_radiation_wavelength     0.6887
_diffrn_radiation_type           Synchrotron
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Shanghai Synchrotron Radiation Facility'


loop_
_symmetry_equiv_pos_as_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 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Mn1 Mn 4 0.0107(3) 0.0475(3) 0.2407(1) 1 1.2296(1)
Mn2 Mn 2 0 0.5 0 1 0.8899(1)
Te1 Te 2 0.5 0 0 1 0.7609(1)
O1 O 4 0.3383(1) 0.3018(3) 0.0831(1) 1 1.0480(1)
O2 O 4 0.1946(2) 0.8243(1) 0.0463(2) 1 1.0480(1)
O3 O 4 -0.1308(4) 0.4303(1) 0.2707(1) 1 1.0480(1)

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 2.5443(18) . ?
Mn2 O1 2.1869(9) . ?
Te1 O1 1.9671(14) . ?


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 O2 36.21(4) . . ?
O1 Mn1 O3 76.78(7) . . ?
O2 Mn1 O3 41.05(5) . . ?
O2 Mn1 O1 36.21(4) . . ?
O3 Mn1 O2 41.05(5) . . ?
O3 Mn1 O1 76.78(7) . . ?
O1 Mn2 O2 87.98(5) . . ?
O1 Mn2 O3 83.96(5) . . ?
O2 Mn2 O3 97.76(5) . . ?
O2 Mn2 O1 87.98(5) . . ?
O3 Mn2 O2 97.76(5) . . ?
O3 Mn2 O1 83.96(5) . . ?
O1 Te1 O2 16.76(3) . . ?
O1 Te1 O3 26.38(3) . . ?
O2 Te1 O3 40.67(2) . . ?
O2 Te1 O1 16.76(3) . . ?
O3 Te1 O2 40.67(2) . . ?
O3 Te1 O1 26.38(3) . . ?
