# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Kuhn, Alois'
'Pirrotta, Ivan'
'Fernandez-Sanjulian, J.'
'Moran, Emilio'
'Alario-Franco, M.'
'Gonzalo, Elena'
'Garcia Alvarado, Flaviano'

_publ_contact_author_name        'Kuhn, Alois'
_publ_contact_author_email       akuhn@ceu.es

_publ_section_title              
;
Driving Curie temperature towards room temperature in the
half-metallic ferromagnet K2Cr8O16 by soft redox chemistry
;

# Attachment '- K2Cr8O16_unit cell.cif'

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

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 840426'
#TrackingRef '- K2Cr8O16_unit cell.cif'

_pd_phase_name                   K2Cr8O16
_cell_length_a                   9.7627(4)
_cell_length_b                   9.7627(4)
_cell_length_c                   2.9347(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_Int_Tables_number      87

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

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
K1 1.0 0 0 0.50000 Biso 1.330 K
Cr1 1.0 0.34813(5) 0.16496(5) 0 Biso 0.340 Cr
O1 1.0 0.1536(2) 0.2013(2) 0 Biso 0.440 O
O2 1.0 0.5398(2) 0.1633(2) 0 Biso 0.480 O

# Attachment '- K2Cr8O16 skeleton.cif'

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

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_2
_database_code_depnum_ccdc_archive 'CCDC 840427'
#TrackingRef '- K2Cr8O16 skeleton.cif'

_pd_phase_name                   K2Cr8O16
_cell_length_a                   9.7471(4)
_cell_length_b                   9.7471(4)
_cell_length_c                   2.9292(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_Int_Tables_number      87

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

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
K1 1.0 0 0 0.50000 Biso 2.182 K
Cr1 1.0 0.35143(46) 0.16800(49) 0 Biso 0.340 Cr
O1 1.0 0.15745(41) 0.21040(44) 0 Biso 0.440 O
O2 1.0 0.55494(45) 0.16320(34) 0 Biso 0.480 O

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.47503 0.47503 0.68640 0.00000 0.00000 0.00000
Cr1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
O1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000

# Attachment '- K12Cr8O16 anisotropic_KO12.cif'

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

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_3
_database_code_depnum_ccdc_archive 'CCDC 840428'
#TrackingRef '- K12Cr8O16 anisotropic_KO12.cif'

_pd_phase_name                   'K1.2Cr8O16 extraido'
_cell_length_a                   9.7742(4)
_cell_length_b                   9.7742(4)
_cell_length_c                   2.9093(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_Int_Tables_number      87

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

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
K1 1.0 0 0 0.50000 Biso 7.294 K
Cr1 1.0 0.34948(35) 0.16681(39) 0 Biso 0.570 Cr
O1 1.0 0.16010(46) 0.19526(36) 0 Biso 0.500 O
O2 1.0 0.54636(38) 0.17221(33) 0 Biso 0.500 O

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 1.45213 1.45213 2.56624 0.00000 0.00000 0.00000
Cr1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
O1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000

# Attachment '- K12Cr8O16 skeleton.cif'

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

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_4
_database_code_depnum_ccdc_archive 'CCDC 840429'
#TrackingRef '- K12Cr8O16 skeleton.cif'

_pd_phase_name                   'K1.2Cr8O16 extraido'
_cell_length_a                   9.7742(4)
_cell_length_b                   9.7742(4)
_cell_length_c                   2.9093(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_Int_Tables_number      87

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

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
K1 1.0 0 0 0.50000 Biso 7.294 K
Cr1 1.0 0.34727(49) 0.16409(55) 0 Biso 0.570 Cr
O1 1.0 0.16086(47) 0.19771(37) 0 Biso 0.500 O
O2 1.0 0.54331(41) 0.1723(3) 0 Biso 0.500 O

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 1.45213 1.45213 2.56624 0.00000 0.00000 0.00000
Cr1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
O1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000