# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NaNCMP3_700
_chemical_name_mineral           ?P3?
_cell_length_a                   2.86618(12)
_cell_length_b                   2.86618(12)
_cell_length_c                   16.8480(20)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     119.864(18)
_symmetry_space_group_name_H-M   R3m
loop_
_symmetry_equiv_pos_as_xyz
'-x+y, -x, z'
'-x+y, y, z'
'-x+y+1/3, -x-1/3, z-1/3'
'-x+y+1/3, y-1/3, z-1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-x+y-1/3, y+1/3, z+1/3'
'-y, -x, z'
'-y, x-y, z'
'-y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'-y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'x, y, z'
'x, x-y, z'
'x+1/3, y-1/3, z-1/3'
'x+1/3, x-y-1/3, z-1/3'
'x-1/3, y+1/3, z+1/3'
'x-1/3, x-y+1/3, z+1/3'
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
Na1 Na+1 3 0 0 0.17216 0.45 0
Ni1 Ni+2 3 0 0 0 0.22 0
Co1 Co+3 3 0 0 0 0.11 0
Mn1 Mn+4 3 0 0 0 0.66 0
O1 O-2 3 0 0 -0.39121 1 0
O2 O-2 3 0 0 0.39121 1 0

#===END
_chemical_name_systematic        NaxNi0.22Co0.11Mn0.66O2
_chemical_name_common            NaNCM
_exptl_crystal_colour            black
_diffrn_ambient_temperature      973.15
_chemical_formula_sum            NaxNi0.22Co0.11Mn0.66O2
_exptl_crystal_recrystallization_method Annealing
_database_code_depnum_ccdc_archive 'CCDC 1024649'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NaNCMP2_750
_chemical_name_mineral           ?P2?
_cell_length_a                   2.859376(97)
_cell_length_b                   2.859376(97)
_cell_length_c                   11.19065(75)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     79.2370(76)
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -x+y, z+1/2'
'-x, -y, -z'
'-x, -y, z+1/2'
'-x+y, -x, -z+1/2'
'-x+y, -x, z'
'-x+y, y, -z+1/2'
'-x+y, y, z'
'-y, -x, -z+1/2'
'-y, -x, z'
'-y, x-y, -z+1/2'
'-y, x-y, z'
'y, -x+y, -z'
'y, -x+y, z+1/2'
'y, x, -z'
'y, x, z+1/2'
'x-y, -y, -z'
'x-y, -y, z+1/2'
'x-y, x, -z'
'x-y, x, z+1/2'
'x, y, -z+1/2'
'x, y, z'
'x, x-y, -z+1/2'
'x, x-y, z'
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 2 0 0 0 0.66 0
Ni1 Ni+2 2 0 0 0 0.22 0
Co1 Co+3 2 0 0 0 0.11 0
Na1 Na+1 2 0 0 0.25 0.225 0
Na2 Na+1 2 0.3333333 0.6666667 0.75 0.225 0
O1 O-2 4 0.3333333 0.6666667 0.0872 1 0
_chemical_name_systematic        NaxNi0.22Co0.11Mn0.66O2
_chemical_name_common            NaNCM
_exptl_crystal_colour            black
_diffrn_ambient_temperature      1023.15
_chemical_formula_sum            NaxNi0.22Co0.11Mn0.66O2
_exptl_crystal_recrystallization_method Annealing
_database_code_depnum_ccdc_archive 'CCDC 1024650'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NaNCMP3_750
_chemical_name_mineral           ?P3?
_cell_length_a                   2.86095(15)
_cell_length_b                   2.86095(15)
_cell_length_c                   16.8232(20)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     119.250(19)
_symmetry_space_group_name_H-M   R3m
loop_
_symmetry_equiv_pos_as_xyz
'-x+y, -x, z'
'-x+y, y, z'
'-x+y+1/3, -x-1/3, z-1/3'
'-x+y+1/3, y-1/3, z-1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-x+y-1/3, y+1/3, z+1/3'
'-y, -x, z'
'-y, x-y, z'
'-y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'-y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'x, y, z'
'x, x-y, z'
'x+1/3, y-1/3, z-1/3'
'x+1/3, x-y-1/3, z-1/3'
'x-1/3, y+1/3, z+1/3'
'x-1/3, x-y+1/3, z+1/3'
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
Na2 Na+1 3 0 0 0.17121 0.45 0
Ni1 Ni+2 3 0 0 0 0.22 0
Co1 Co+3 3 0 0 0 0.11 0
Mn1 Mn+4 3 0 0 0 0.66 0
O1 O-2 3 0 0 0.39121 1 0
O2 O-2 3 0 0 -0.39121 1 0

#===END
_chemical_name_systematic        NaxNi0.22Co0.11Mn0.66O2
_chemical_name_common            NaNCM
_exptl_crystal_colour            black
_diffrn_ambient_temperature      1023.1
_chemical_formula_sum            NaxNi0.22Co0.11Mn0.66O2
_exptl_crystal_recrystallization_method Annealing
_database_code_depnum_ccdc_archive 'CCDC 1024651'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NaNCMP2_800
_chemical_name_mineral           ?Structure?
_cell_length_a                   2.86289035
_cell_length_b                   2.86289035
_cell_length_c                   11.2170893
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     79.61964
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -x+y, z+1/2'
'-x, -y, -z'
'-x, -y, z+1/2'
'-x+y, -x, -z+1/2'
'-x+y, -x, z'
'-x+y, y, -z+1/2'
'-x+y, y, z'
'-y, -x, -z+1/2'
'-y, -x, z'
'-y, x-y, -z+1/2'
'-y, x-y, z'
'y, -x+y, -z'
'y, -x+y, z+1/2'
'y, x, -z'
'y, x, z+1/2'
'x-y, -y, -z'
'x-y, -y, z+1/2'
'x-y, x, -z'
'x-y, x, z+1/2'
'x, y, -z+1/2'
'x, y, z'
'x, x-y, -z+1/2'
'x, x-y, z'
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 2 0 0 0 0.66 0
Ni1 Ni+2 2 0 0 0 0.22 0
Co1 Co+3 2 0 0 0 0.11 0
Na1 Na+1 2 0 0 0.25 0.225 0
Na2 Na+1 2 0.3333333 0.6666667 0.75 0.225 0
O1 O-2 4 0.3333333 0.6666667 0.0872 1 0
_chemical_name_systematic        NaxNi0.22Co0.11Mn0.66O2
_chemical_name_common            NaNCM
_exptl_crystal_colour            black
_diffrn_ambient_temperature      1073.1
_chemical_formula_sum            NaxNi0.22Co0.11Mn0.66O2
_exptl_crystal_recrystallization_method Annealing
_database_code_depnum_ccdc_archive 'CCDC 1024652'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NaNMCP2_850
_chemical_name_mineral           ?Structure?
_cell_length_a                   2.863151(62)
_cell_length_b                   2.863151(62)
_cell_length_c                   11.21385(54)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     79.6111(52)
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -x+y, z+1/2'
'-x, -y, -z'
'-x, -y, z+1/2'
'-x+y, -x, -z+1/2'
'-x+y, -x, z'
'-x+y, y, -z+1/2'
'-x+y, y, z'
'-y, -x, -z+1/2'
'-y, -x, z'
'-y, x-y, -z+1/2'
'-y, x-y, z'
'y, -x+y, -z'
'y, -x+y, z+1/2'
'y, x, -z'
'y, x, z+1/2'
'x-y, -y, -z'
'x-y, -y, z+1/2'
'x-y, x, -z'
'x-y, x, z+1/2'
'x, y, -z+1/2'
'x, y, z'
'x, x-y, -z+1/2'
'x, x-y, z'
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 2 0 0 0 0.66 0
Ni1 Ni+2 2 0 0 0 0.22 0
Co1 Co+3 2 0 0 0 0.11 0
Na1 Na+1 2 0 0 0.25 0.225 0
Na2 Na+1 2 0.3333333 0.6666667 0.75 0.225 0
O1 O-2 4 0.3333333 0.6666667 0.0872 1 0
_chemical_name_systematic        NaxNi0.22Co0.11Mn0.66O2
_chemical_name_common            NaNCM
_exptl_crystal_colour            black
_diffrn_ambient_temperature      1123.1
_chemical_formula_sum            NaxNi0.22Co0.11Mn0.66O2
_exptl_crystal_recrystallization_method Annealing
_database_code_depnum_ccdc_archive 'CCDC 1024653'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NaNCMP2_900
_chemical_name_mineral           ?Structure?
_cell_length_a                   2.86401233
_cell_length_b                   2.86401233
_cell_length_c                   11.2076629
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     79.6151
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z'
'-x, -x+y, z+1/2'
'-x, -y, -z'
'-x, -y, z+1/2'
'-x+y, -x, -z+1/2'
'-x+y, -x, z'
'-x+y, y, -z+1/2'
'-x+y, y, z'
'-y, -x, -z+1/2'
'-y, -x, z'
'-y, x-y, -z+1/2'
'-y, x-y, z'
'y, -x+y, -z'
'y, -x+y, z+1/2'
'y, x, -z'
'y, x, z+1/2'
'x-y, -y, -z'
'x-y, -y, z+1/2'
'x-y, x, -z'
'x-y, x, z+1/2'
'x, y, -z+1/2'
'x, y, z'
'x, x-y, -z+1/2'
'x, x-y, z'
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 2 0 0 0 0.66 0
Ni1 Ni+2 2 0 0 0 0.22 0
Co1 Co+3 2 0 0 0 0.11 0
Na1 Na+1 2 0 0 0.25 0.225 0
Na2 Na+1 2 0.3333333 0.6666667 0.75 0.225 0
O1 O-2 4 0.3333333 0.6666667 0.0872 1 0
_chemical_name_systematic        NaxNi0.22Co0.11Mn0.66O2
_chemical_name_common            NaNCM
_exptl_crystal_colour            black
_diffrn_ambient_temperature      1173.1
_chemical_formula_sum            NaxNi0.22Co0.11Mn0.66O2
_exptl_crystal_recrystallization_method Annealing
_database_code_depnum_ccdc_archive 'CCDC 1024654'
