The material structure described by Li3TlCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. Tl(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Tl(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Tl(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Tl(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Tl(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Tl(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3TlPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.955
_cell_length_b   5.228
_cell_length_c   8.700
_cell_angle_alpha   88.292
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.217
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.508  0.948  0.999  1.0
  Li  Li1  1  0.817  0.497  0.158  1.0
  Li  Li2  1  0.483  0.579  0.490  1.0
  Li  Li3  1  0.983  0.421  0.510  1.0
  Li  Li4  1  0.317  0.503  0.842  1.0
  Li  Li5  1  0.008  0.052  0.001  1.0
  Tl  Tl6  1  0.247  0.007  0.308  1.0
  Tl  Tl7  1  0.747  0.993  0.692  1.0
  P  P8  1  0.760  0.993  0.299  1.0
  P  P9  1  0.260  0.007  0.701  1.0
  C  C10  1  0.269  0.508  0.139  1.0
  C  C11  1  0.769  0.492  0.861  1.0
  O  O12  1  0.305  0.695  0.044  1.0
  O  O13  1  0.202  0.297  0.084  1.0
  O  O14  1  0.914  0.858  0.197  1.0
  O  O15  1  0.574  0.036  0.203  1.0
  O  O16  1  0.293  0.523  0.289  1.0
  O  O17  1  0.838  0.256  0.349  1.0
  O  O18  1  0.714  0.806  0.438  1.0
  O  O19  1  0.214  0.194  0.562  1.0
  O  O20  1  0.338  0.744  0.651  1.0
  O  O21  1  0.793  0.477  0.711  1.0
  O  O22  1  0.074  0.964  0.797  1.0
  O  O23  1  0.414  0.142  0.803  1.0
  O  O24  1  0.702  0.703  0.916  1.0
  O  O25  1  0.805  0.305  0.956  1.0
[/CIF]
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The material structure described by Li3TlCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. Tl(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Tl(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Tl(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Tl(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Tl(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Tl(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li3TlPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.955
_cell_length_b   5.228
_cell_length_c   8.700
_cell_angle_alpha   88.292
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.217
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.508  0.948  0.999  1.0
  Li  Li1  1  0.817  0.497  0.158  1.0
  Li  Li2  1  0.483  0.579  0.490  1.0
  Li  Li3  1  0.983  0.421  0.510  1.0
  Li  Li4  1  0.317  0.503  0.842  1.0
  Li  Li5  1  0.008  0.052  0.001  1.0
  Tl  Tl6  1  0.247  0.007  0.308  1.0
  Tl  Tl7  1  0.747  0.993  0.692  1.0
  P  P8  1  0.760  0.993  0.299  1.0
  P  P9  1  0.260  0.007  0.701  1.0
  C  C10  1  0.269  0.508  0.139  1.0
  C  C11  1  0.769  0.492  0.861  1.0
  O  O12  1  0.305  0.695  0.044  1.0
  O  O13  1  0.202  0.297  0.084  1.0
  O  O14  1  0.914  0.858  0.197  1.0
  O  O15  1  0.574  0.036  0.203  1.0
  O  O16  1  0.293  0.523  0.289  1.0
  O  O17  1  0.838  0.256  0.349  1.0
  O  O18  1  0.714  0.806  0.438  1.0
  O  O19  1  0.214  0.194  0.562  1.0
  O  O20  1  0.338  0.744  0.651  1.0
  O  O21  1  0.793  0.477  0.711  1.0
  O  O22  1  0.074  0.964  0.797  1.0
  O  O23  1  0.414  0.142  0.803  1.0
  O  O24  1  0.702  0.703  0.916  1.0
  O  O25  1  0.805  0.305  0.956  1.0
[/CIF]
.