The material structure described by Li5TaO5 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Ta(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with three equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Li(1)O5 square pyramids, corners with three equivalent Li(2)O5 trigonal bipyramids, edges with three equivalent Ta(1)O6 octahedra, edges with three equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with six equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Ta(1) atom to form OLi5Ta octahedra that share corners with four equivalent O(1)Li5Ta octahedra, edges with two equivalent O(1)Li5Ta octahedra, edges with three equivalent O(3)Li4Ta2 octahedra, and edges with five equivalent O(2)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 0-23°. In the second O site, O(2) is bonded to one Li(2), one Li(3), three equivalent Li(1), and one Ta(1) atom to form OLi5Ta octahedra that share corners with two equivalent O(3)Li4Ta2 octahedra, corners with four equivalent O(2)Li5Ta octahedra, edges with two equivalent O(3)Li4Ta2 octahedra, edges with two equivalent O(2)Li5Ta octahedra, and edges with five equivalent O(1)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 0-29°. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ta(1) atoms to form OLi4Ta2 octahedra that share corners with two equivalent O(3)Li4Ta2 octahedra, corners with four equivalent O(2)Li5Ta octahedra, edges with four equivalent O(2)Li5Ta octahedra, and edges with six equivalent O(1)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 0-18°. is represented by the CIF file [CIF]
data_Li5TaO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.234
_cell_length_b   5.234
_cell_length_c   5.787
_cell_angle_alpha   72.793
_cell_angle_beta   107.207
_cell_angle_gamma   135.119
_symmetry_Int_Tables_number   1
_cell_volume   105.967
_cell_formula_units_Z   1
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  0.286  0.714  0.654  1.0
  Li  Li1  1  0.309  0.691  0.139  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.691  0.309  0.861  1.0
  Li  Li4  1  0.714  0.286  0.346  1.0
  Ta  Ta5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.147  0.853  0.827  1.0
  O  O7  1  0.157  0.843  0.319  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.843  0.157  0.681  1.0
  O  O10  1  0.853  0.147  0.173  1.0
[/CIF]
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The material structure described by Li5TaO5 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Ta(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with three equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Li(1)O5 square pyramids, corners with three equivalent Li(2)O5 trigonal bipyramids, edges with three equivalent Ta(1)O6 octahedra, edges with three equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with six equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Ta(1) atom to form OLi5Ta octahedra that share corners with four equivalent O(1)Li5Ta octahedra, edges with two equivalent O(1)Li5Ta octahedra, edges with three equivalent O(3)Li4Ta2 octahedra, and edges with five equivalent O(2)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 0-23°. In the second O site, O(2) is bonded to one Li(2), one Li(3), three equivalent Li(1), and one Ta(1) atom to form OLi5Ta octahedra that share corners with two equivalent O(3)Li4Ta2 octahedra, corners with four equivalent O(2)Li5Ta octahedra, edges with two equivalent O(3)Li4Ta2 octahedra, edges with two equivalent O(2)Li5Ta octahedra, and edges with five equivalent O(1)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 0-29°. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ta(1) atoms to form OLi4Ta2 octahedra that share corners with two equivalent O(3)Li4Ta2 octahedra, corners with four equivalent O(2)Li5Ta octahedra, edges with four equivalent O(2)Li5Ta octahedra, and edges with six equivalent O(1)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 0-18°. is represented by the CIF file [CIF]
data_Li5TaO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.234
_cell_length_b   5.234
_cell_length_c   5.787
_cell_angle_alpha   72.793
_cell_angle_beta   107.207
_cell_angle_gamma   135.119
_symmetry_Int_Tables_number   1
_cell_volume   105.967
_cell_formula_units_Z   1
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  0.286  0.714  0.654  1.0
  Li  Li1  1  0.309  0.691  0.139  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.691  0.309  0.861  1.0
  Li  Li4  1  0.714  0.286  0.346  1.0
  Ta  Ta5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.147  0.853  0.827  1.0
  O  O7  1  0.157  0.843  0.319  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.843  0.157  0.681  1.0
  O  O10  1  0.853  0.147  0.173  1.0
[/CIF]
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