# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_DS-21_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1915728'
loop_
_audit_author_name
_audit_author_address
'Sitharaman Uma'
;University of Delhi
India
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;

_pd_block_id                     2019-05-01T11:52|DS-21_phase1|dileep||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         Na3Mn2SbO6
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  -C2y



_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   monoclinic
_diffrn_measurement_device_type  'Panalytical XPert Pro'
_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     1.54175
_diffrn_radiation_type           CuK\a
_cell_length_a                   5.48987(25)
_cell_length_b                   9.4841(4)
_cell_length_c                   5.71090(20)
_cell_angle_alpha                90.0
_cell_angle_beta                 108.9854(31)
_cell_angle_gamma                90.0
_cell_volume                     281.171(11)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Sb SB1 0.0 0.0 0.0 1.0 Uiso 0.0257(9) 2
Mn MN2 0.0 0.6664(5) 0.0 1.0 Uiso 0.0194(11) 4
Na NA3 0.0 0.5 0.5 1.0 Uiso 0.019(4) 2
Na NA4 0.5 0.3328(12) 0.5 1.0 Uiso 0.0259(22) 4
O O5 0.2873(21) 0.3443(11) 0.7906(15) 1.0 Uiso 0.0182(24) 8
O O6 0.2579(31) 0.5 0.1961(26) 1.0 Uiso 0.029(5) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
Sb 2.0
Mn 4.0
Na 6.0
O 12.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Mn2 Na3 O6 Sb'
_chemical_formula_weight         396.59
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sb O1 2.01610(7)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

O1 Sb O2 91.729


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_GD-21M_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1915729'
loop_
_audit_author_name
_audit_author_address
'Sitharaman Uma'
;University of Delhi
India
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-22 downloaded from the CCDC.
;

_pd_block_id                     2019-05-01T13:14|GD-21M_phase1|dileep||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         Na3Fe2SbO6
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  -C2y



_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   monoclinic
_diffrn_measurement_device_type  'Panalytical Xpert Pro'
_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     1.54175
_diffrn_radiation_type           CuK\a
_cell_length_a                   5.3727(9)
_cell_length_b                   9.2977(6)
_cell_length_c                   5.7090(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 108.340(9)
_cell_angle_gamma                90.0
_cell_volume                     270.70(4)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Sb SB1 0.0 0.0 0.0 1.0 Uiso 0.0250(14) 2
Fe FE2 0.0 0.6675(4) 0.0 1.0 Uiso 0.0209(18) 4
Na NA3 0.0 0.5 0.5 1.0 Uiso 0.025(6) 2
Na NA4 0.5 0.3315(10) 0.5 1.0 Uiso 0.026(4) 4
O O5 0.2744(16) 0.3441(9) 0.7897(18) 1.0 Uiso 0.0154(34) 8
O O6 0.2499(28) 0.5 0.1969(32) 1.0 Uiso 0.028(7) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
Sb 2.0
Fe 4.0
Na 6.0
O 12.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Fe2 Na3 O6 Sb'
_chemical_formula_weight         398.41
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sb O1 2.02395(15)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

O1 Sb O2 87.176
