The crystal structure described by LiCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. Li(1) is bonded to four equivalent O(4) atoms to form distorted corner-sharing LiO4 trigonal pyramids. Ca(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Ta(2) atoms to form distorted corner-sharing OCa2Ta2 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Ta(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ta(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCa2Ta3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.183
_cell_length_b   14.183
_cell_length_c   14.183
_cell_angle_alpha   164.034
_cell_angle_beta   164.034
_cell_angle_gamma   22.653
_symmetry_Int_Tables_number   1
_cell_volume   215.817
_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  0.250  0.750  0.500  1.0
  Ca  Ca1  1  0.417  0.417  0.000  1.0
  Ca  Ca2  1  0.583  0.583  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  Ta  Ta4  1  0.154  0.154  0.000  1.0
  Ta  Ta5  1  0.846  0.846  0.000  1.0
  O  O6  1  0.071  0.071  0.000  1.0
  O  O7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.638  0.138  0.500  1.0
  O  O9  1  0.218  0.218  0.000  1.0
  O  O10  1  0.862  0.362  0.500  1.0
  O  O11  1  0.782  0.782  0.000  1.0
  O  O12  1  0.929  0.929  0.000  1.0
  O  O13  1  0.000  0.500  0.500  1.0
  O  O14  1  0.139  0.639  0.500  1.0
  O  O15  1  0.361  0.861  0.500  1.0
[/CIF]
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The crystal structure described by LiCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. Li(1) is bonded to four equivalent O(4) atoms to form distorted corner-sharing LiO4 trigonal pyramids. Ca(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Ta(2) atoms to form distorted corner-sharing OCa2Ta2 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Ta(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ta(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCa2Ta3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.183
_cell_length_b   14.183
_cell_length_c   14.183
_cell_angle_alpha   164.034
_cell_angle_beta   164.034
_cell_angle_gamma   22.653
_symmetry_Int_Tables_number   1
_cell_volume   215.817
_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  0.250  0.750  0.500  1.0
  Ca  Ca1  1  0.417  0.417  0.000  1.0
  Ca  Ca2  1  0.583  0.583  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  Ta  Ta4  1  0.154  0.154  0.000  1.0
  Ta  Ta5  1  0.846  0.846  0.000  1.0
  O  O6  1  0.071  0.071  0.000  1.0
  O  O7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.638  0.138  0.500  1.0
  O  O9  1  0.218  0.218  0.000  1.0
  O  O10  1  0.862  0.362  0.500  1.0
  O  O11  1  0.782  0.782  0.000  1.0
  O  O12  1  0.929  0.929  0.000  1.0
  O  O13  1  0.000  0.500  0.500  1.0
  O  O14  1  0.139  0.639  0.500  1.0
  O  O15  1  0.361  0.861  0.500  1.0
[/CIF]
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