# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1972419'
loop_
_audit_author_name
_audit_author_address
'Yalin Ma'
;SUN YAT SEN UNIVERSITY
China
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  
;
D8 ADVANCE Bruker
;
_pd_spec_mount_mode              reflection
_pd_meas_scan_method             step
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
_diffrn_radiation_type           
;
 Cu K\a~1~~2~
;
_diffrn_radiation_monochromator  none

_chemical_name_mineral           
;
;

_symmetry_space_group_name_H-M   Pbnm

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_hall  
;
-P 2c 2ab
;

_cell_length_a                   5.4503(10)
_cell_length_b                   5.4519(9)
_cell_length_c                   7.7353(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     229.85(6)
_chemical_formula_moiety         
;
Mn3.60 O12 Ta2, 2.4(Ca)
;
_chemical_formula_sum            
;
Ca2.40 Mn3.60 O12 Ta2
;

_chemical_formula_weight         847.88
_cell_formula_units_Z            1
_exptl_crystal_density_diffrn    6.1252(15)

_exptl_absorpt_coefficient_mu    94.117
_exptl_crystal_description       cylinder

_cell_measurement_temperature    300
_diffrn_ambient_temperature      300


_pd_char_colour                  
;
colourless
;

_cell_measurement_reflns_used    104
_cell_measurement_theta_min      5
_cell_measurement_theta_max      51
_pd_proc_number_of_points        4600
_pd_meas_2theta_range_min        10
_pd_meas_2theta_range_max        102
_pd_meas_2theta_range_inc        0.02

_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_pref_orient_corr     
;
no preferred orientation
;

_refine_ls_shift/su_max          0.01000
_refine_ls_R_I_factor            2.64
_pd_proc_ls_prof_wR_factor       6.69
_pd_proc_ls_prof_R_factor        4.84
_pd_proc_ls_prof_wR_expected     2.63
_refine_ls_goodness_of_fit_all   2.54
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z+1/2 '
'-x+1/2, y+1/2, -z+1/2 '
'-x+1/2, y+1/2, z '
'x, y, -z+1/2 '
'-x, -y, -z '
'x+1/2, -y+1/2, -z '
'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ca1 Ca 0.0325(10) -0.0379(8) 0.25 0.6 2.0(2)
Mn2 Mn 0.0325(10) -0.0379(8) 0.25 0.4 2.0(2)
Mn1 Mn 0.5 0 0 0.5 2.3(2)
Ta1 Ta 0.5 0 0 0.5 2.3(2)
O1 O -0.044(6) 0.505(3) 0.25 1 3.5(7)
O2 O 0.832(6) 0.180(7) 0.0177(19) 1 2.1(4)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.989(17) .
Ca1 O1 2.527(18) 1_545
Ca1 O1 2.798(33) 3_545
Ca1 O1 2.673(33) 3_445
Ca1 O2 2.415(26) 1_455
Ca1 O2 2.331(21) 2_655
Ca1 O2 3.089(30) 3_545
Mn2 O1 2.989(17) .
Mn2 O1 2.527(18) 1_545
Mn2 O1 2.798(33) 3_545
Mn2 O1 2.673(33) 3_445
Mn2 O2 2.415(26) 1_455
Mn2 O2 2.331(21) 2_655
Mn2 O2 3.089(30) 3_545
Mn1 O1 1.9488(40) 3_545
Mn1 O1 1.949(4) 7_555
Mn1 O2 2.063(34) .
Mn1 O2 1.975(37) 4_645
Ta1 O1 1.9488(40) 3_545
Ta1 O1 1.949(4) 7_555
Ta1 O2 2.063(34) .
Ta1 O2 1.975(37) 4_645

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
O1 Ca1 O1 93.22(74) 1_555 3_545
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1972420'
loop_
_audit_author_name
_audit_author_address
'Yalin Ma'
;SUN YAT SEN UNIVERSITY
China
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  
;
D8 ADVANCE Bruker
;
_pd_spec_mount_mode              reflection
_pd_meas_scan_method             step
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
_diffrn_radiation_type           
;
 Cu K\a~1~~2~
;
_diffrn_radiation_monochromator  none

_chemical_name_mineral           
;
;

_symmetry_space_group_name_H-M   Pbnm

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_hall  
;
-P 2c 2ab
;

_cell_length_a                   5.54135(11)
_cell_length_b                   5.42025(11)
_cell_length_c                   7.72305(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     231.966(8)
_chemical_formula_moiety         
;
Mn2.80 O12 Ta2, 3.2(Ca)
;
_chemical_formula_sum            
;
Ca3.20 Mn2.80 O12 Ta2
;

_chemical_formula_weight         835.99
_cell_formula_units_Z            1
_exptl_crystal_density_diffrn    5.9843(2)

_exptl_absorpt_coefficient_mu    88.672
_exptl_crystal_description       cylinder

_cell_measurement_temperature    300
_diffrn_ambient_temperature      300


_pd_char_colour                  
;
colourless
;

_cell_measurement_reflns_used    104
_cell_measurement_theta_min      5
_cell_measurement_theta_max      51
_pd_proc_number_of_points        4600
_pd_meas_2theta_range_min        10
_pd_meas_2theta_range_max        102
_pd_meas_2theta_range_inc        0.02

_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_pref_orient_corr     
;
no preferred orientation
;

_refine_ls_shift/su_max          0.01000
_refine_ls_R_I_factor            2.72
_pd_proc_ls_prof_wR_factor       5.77
_pd_proc_ls_prof_R_factor        4.25
_pd_proc_ls_prof_wR_expected     2.57
_refine_ls_goodness_of_fit_all   2.25
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z+1/2 '
'-x+1/2, y+1/2, -z+1/2 '
'-x+1/2, y+1/2, z '
'x, y, -z+1/2 '
'-x, -y, -z '
'x+1/2, -y+1/2, -z '
'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ca1 Ca -0.0409(5) 0.0247(7) 0.25 0.8 2.0(2)
Mn2 Mn -0.0409(5) 0.0247(7) 0.25 0.2 2.0(2)
Mn1 Mn 0.5 0 0 0.5 2.1(2)
Ta1 Ta 0.5 0 0 0.5 2.1(2)
O1 O 0.001(3) 0.4048(16) 0.25 1 4.0(4)
O2 O 0.7966(11) 0.2120(14) -0.0397(9) 1 1.9(3)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.0733(96) .
Ca1 O1 3.062(17) 3_545
Ca1 O1 2.631(16) 3_445
Ca1 O2 2.6167(72) 1_455
Ca1 O2 2.4732(73) 2_655
Ca1 O2 3.1442(74) 3_545
Ca1 O2 2.8587(73) 7_455
Mn2 O1 2.0733(96) .
Mn2 O1 3.062(17) 3_545
Mn2 O1 2.631(16) 3_445
Mn2 O2 2.6167(72) 1_455
Mn2 O2 2.4732(73) 2_655
Mn2 O2 3.1442(74) 3_545
Mn2 O2 2.8587(73) 7_455
Mn1 O1 1.9985(22) 3_545
Mn1 O2 2.0287(66) .
Mn1 O2 1.9497(71) 4_645
Ta1 O1 1.9985(22) 3_545
Ta1 O2 2.0287(66) .
Ta1 O2 1.9497(71) 4_645

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
O1 Ca1 O1 95.83(51) 1_555 3_545
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1972421'
loop_
_audit_author_name
_audit_author_address
'Yalin Ma'
;SUN YAT SEN UNIVERSITY
China
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  
;
D8 ADVANCE Bruker
;
_pd_spec_mount_mode              reflection
_pd_meas_scan_method             step
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
_diffrn_radiation_type           
;
 Cu K\a~1~~2~
;
_diffrn_radiation_monochromator  none

_chemical_name_mineral           
;
;

_symmetry_space_group_name_H-M   Pbnm

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_hall  
;
-P 2c 2ab
;

_cell_length_a                   5.57309(14)
_cell_length_b                   5.45584(14)
_cell_length_c                   7.73713(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     235.254(10)
_chemical_formula_moiety         
;
Mn2.40 O12 Ta2, 3.6(Ca)
;
_chemical_formula_sum            
;
Ca3.60 Mn2.40 O12 Ta2
;

_chemical_formula_weight         830.04
_cell_formula_units_Z            1
_exptl_crystal_density_diffrn    5.8587(3)

_exptl_absorpt_coefficient_mu    85.171
_exptl_crystal_description       cylinder

_cell_measurement_temperature    300
_diffrn_ambient_temperature      300


_pd_char_colour                  
;
colourless
;

_cell_measurement_reflns_used    104
_cell_measurement_theta_min      5
_cell_measurement_theta_max      51
_pd_proc_number_of_points        4600
_pd_meas_2theta_range_min        10
_pd_meas_2theta_range_max        102
_pd_meas_2theta_range_inc        0.02

_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_pref_orient_corr     
;
no preferred orientation
;

_refine_ls_shift/su_max          0.01000
_refine_ls_R_I_factor            4.81
_pd_proc_ls_prof_wR_factor       8.96
_pd_proc_ls_prof_R_factor        6.53
_pd_proc_ls_prof_wR_expected     3.29
_refine_ls_goodness_of_fit_all   2.72
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z+1/2 '
'-x+1/2, y+1/2, -z+1/2 '
'-x+1/2, y+1/2, z '
'x, y, -z+1/2 '
'-x, -y, -z '
'x+1/2, -y+1/2, -z '
'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ca1 Ca -0.0262(8) 0.0227(12) 0.25 0.9 2.00(16)
Mn2 Mn -0.0262(8) 0.0227(12) 0.25 0.1 2.00(16)
Mn1 Mn 0.5 0 0 0.5 2.21(15)
Ta1 Ta 0.5 0 0 0.5 2.21(15)
O1 O 0.050(2) 0.439(3) 0.25 1 4.0(5)
O2 O 0.7971(17) 0.210(2) 0.0385(13) 1 2.6(4)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.311(17) .
Ca1 O1 3.213(18) 1_545
Ca1 O1 2.693(12) 3_545
Ca1 O1 2.955(12) 3_445
Ca1 O2 2.166(11) 1_455
Ca1 O2 2.868(11) 2_655
Ca1 O2 2.805(11) 3_545
Ca1 O2 3.218(11) 7_455
Mn2 O1 2.311(17) .
Mn2 O1 3.213(18) 1_545
Mn2 O1 2.693(12) 3_545
Mn2 O1 2.955(12) 3_445
Mn2 O2 2.166(11) 1_455
Mn2 O2 2.868(11) 2_655
Mn2 O2 2.805(11) 3_545
Mn2 O2 3.218(11) 7_455
Mn1 O1 1.9824(32) 3_545
Mn1 O2 2.0354(100) .
Mn1 O2 1.967(10) 4_645
Ta1 O1 1.9824(32) 3_545
Ta1 O2 2.0354(100) .
Ta1 O2 1.967(10) 4_645

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
O1 Ca1 O1 89.17(48) 1_555 3_545
####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1972422'
loop_
_audit_author_name
_audit_author_address
'Yalin Ma'
;SUN YAT SEN UNIVERSITY
China
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  
;
D8 ADVANCE Bruker
;
_pd_spec_mount_mode              reflection
_pd_meas_scan_method             step
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
_diffrn_radiation_type           
;
 Cu K\a~1~~2~
;
_diffrn_radiation_monochromator  none

_chemical_name_mineral           
;
;

_symmetry_space_group_name_H-M   Pbnm

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_hall  
;
-P 2c 2ab
;

_cell_length_a                   5.4160(2)
_cell_length_b                   5.4330(3)
_cell_length_c                   7.7241(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     227.284(17)
_chemical_formula_moiety         
;
Ca Mn2 O6 Ta
;
_chemical_formula_sum            
;
Ca Mn2 O6 Ta
;

_chemical_formula_weight         426.91
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    6.2379(5)

_exptl_absorpt_coefficient_mu    97.521
_exptl_crystal_description       cylinder

_cell_measurement_temperature    300
_diffrn_ambient_temperature      300


_pd_char_colour                  
;
colourless
;

_cell_measurement_reflns_used    104
_cell_measurement_theta_min      5
_cell_measurement_theta_max      51
_pd_proc_number_of_points        4600
_pd_meas_2theta_range_min        10
_pd_meas_2theta_range_max        102
_pd_meas_2theta_range_inc        0.02

_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_pref_orient_corr     
;
no preferred orientation
;

_refine_ls_shift/su_max          0.01000
_refine_ls_R_I_factor            3.29
_pd_proc_ls_prof_wR_factor       8.09
_pd_proc_ls_prof_R_factor        5.78
_pd_proc_ls_prof_wR_expected     3.03
_refine_ls_goodness_of_fit_all   2.67
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z+1/2 '
'-x+1/2, y+1/2, -z+1/2 '
'-x+1/2, y+1/2, z '
'x, y, -z+1/2 '
'-x, -y, -z '
'x+1/2, -y+1/2, -z '
'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ca1 Ca 0.0315(10) -0.0357(8) 0.25 0.5 2.0(3)
Mn2 Mn 0.0315(10) -0.0357(8) 0.25 0.5 2.0(3)
Mn1 Mn 0.5 0 0 0.5 2.7(3)
Ta1 Ta 0.5 0 0 0.5 2.7(3)
O1 O -0.034(5) 0.493(3) 0.25 1 3.6(6)
O2 O 0.810(3) 0.175(4) 0.0305(18) 1 4.0(5)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.894(17) .
Ca1 O1 2.585(17) 1_545
Ca1 O1 2.726(28) 3_545
Ca1 O1 2.699(28) 3_445
Ca1 O2 2.372(17) 1_455
Ca1 O2 2.450(15) 2_655
Ca1 O2 2.961(18) 3_545
Mn2 O1 2.894(17) .
Mn2 O1 2.585(17) 1_545
Mn2 O1 2.726(28) 3_545
Mn2 O1 2.699(28) 3_445
Mn2 O2 2.372(17) 1_455
Mn2 O2 2.450(15) 2_655
Mn2 O2 2.961(18) 3_545
Mn1 O1 1.9402(26) 3_545
Mn1 O2 1.944(18) .
Mn1 O2 2.057(20) 4_645
Ta1 O1 1.9402(26) 3_545
Ta1 O2 1.944(18) .
Ta1 O2 2.057(20) 4_645

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
O1 Ca1 O1 93.76(66) 1_555 3_545
