# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'Na2Ti6O13'
_cell_length_a                         15.1019(3)
_cell_length_b                         3.76792(7)
_cell_length_c                         9.25201(16)
_cell_angle_alpha                      90
_cell_angle_beta                       98.813(14)
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'C 2/m'
_symmetry_Int_Tables_number            12

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

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
   Na1        1.0     0.4571(4)     0.000000      0.2419(4)    Biso  1.600000 Na
   Ti1        1.0     0.1141(4)     0.000000      0.1020(5)    Biso  0.600000 Ti
   Ti2        1.0     0.1698(4)     0.000000      0.4258(7)    Biso  0.600000 Ti
   Ti3        1.0     0.2274(2)     0.000000      0.7617(4)    Biso  0.600000 Ti
   O1         1.0     0.000000      0.000000      0.000000     Biso  0.600000 O
   O2         1.0     0.2412(2)     0.000000      0.2523(4)    Biso  0.600000 O
   O3         1.0     0.0653(2)     0.000000      0.2997(4)    Biso  0.600000 O
   O4         1.0     0.2930(2)     0.000000      0.5714(4)    Biso  0.600000 O
   O5         1.0     0.1234(2)     0.000000      0.6142(4)    Biso  0.600000 O
   O6         1.0     0.3578(2)     0.000000      0.8809(4)    Biso  0.600000 O
   O7         1.0     0.1708(2)     0.000000      0.9099(4)    Biso  0.600000 O
   Li1        0.8800  0.500000      0.500000      0.500000     Biso  5.000000 Li
   Li2        0.4100  0.4450(10)    0.500000      0.1710(10)   Biso  1.100000 Li
   Li3        0.1500  0.5910(10)    0.000000      0.4620(10)   Biso  2.800000 Li
