The crystal structure described by LiCa3Zr3TaO12 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(11), one O(12), and two equivalent O(2) atoms to form LiO4 trigonal pyramids that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Zr(2)O6 octahedra, and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-74°. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(11), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(10), and two equivalent O(9) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra and corners with five equivalent Zr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-37°. In the second Zr site, Zr(2) is bonded to one O(11), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form ZrO6 octahedra that share  a cornercorner with one Zr(3)O6 octahedra, corners with five equivalent Ta(1)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-42°. In the third Zr site, Zr(3) is bonded to one O(1), one O(10), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. Ta(1) is bonded to one O(11), one O(12), one O(2), one O(4), one O(5), and one O(8) atom to form TaO6 octahedra that share  a cornercorner with one Zr(1)O6 octahedra, corners with five equivalent Zr(2)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(3), one Zr(1), and one Zr(3) atom to form distorted OCa2Zr2 tetrahedra that share  a cornercorner with one O(7)Ca2Zr2 tetrahedra,  a cornercorner with one O(8)Ca2ZrTa tetrahedra, and corners with two equivalent O(1)Ca2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Zr(2), and one Ta(1) atom to form distorted OLi2ZrTa trigonal pyramids that share  a cornercorner with one O(7)Ca2Zr2 tetrahedra,  a cornercorner with one O(8)Ca2ZrTa tetrahedra, corners with two equivalent O(5)Ca2ZrTa tetrahedra, and corners with two equivalent O(2)Li2ZrTa trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Zr(1), and one Zr(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), one Zr(2), and one Ta(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one Zr(2), and one Ta(1) atom to form distorted OCa2ZrTa tetrahedra that share  a cornercorner with one O(8)Ca2ZrTa tetrahedra, corners with three equivalent O(7)Ca2Zr2 tetrahedra, corners with two equivalent O(2)Li2ZrTa trigonal pyramids, and  an edgeedge with one O(8)Ca2ZrTa tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Zr(1), and one Zr(3) atom. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(2), one Zr(2), and one Zr(3) atom to form distorted OCa2Zr2 tetrahedra that share  a cornercorner with one O(1)Ca2Zr2 tetrahedra, corners with two equivalent O(8)Ca2ZrTa tetrahedra, corners with three equivalent O(5)Ca2ZrTa tetrahedra, and  a cornercorner with one O(2)Li2ZrTa trigonal pyramid. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(2), one Zr(1), and one Ta(1) atom to form distorted OCa2ZrTa tetrahedra that share  a cornercorner with one O(1)Ca2Zr2 tetrahedra,  a cornercorner with one O(5)Ca2ZrTa tetrahedra, corners with two equivalent O(7)Ca2Zr2 tetrahedra,  a cornercorner with one O(2)Li2ZrTa trigonal pyramid, and  an edgeedge with one O(5)Ca2ZrTa tetrahedra. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(3), one Zr(1), and one Zr(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(3), one Zr(1), and one Zr(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Ca(1), one Zr(2), and one Ta(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Ca(2), one Zr(2), and one Ta(1) atom. is represented by the CIF card [CIF]
data_LiCa3Zr3TaO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.799
_cell_length_b   5.560
_cell_length_c   15.968
_cell_angle_alpha   89.874
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   514.872
_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  0.380  0.715  0.500  1.0
  Li  Li1  1  0.880  0.285  0.500  1.0
  Ca  Ca2  1  0.945  0.263  0.258  1.0
  Ca  Ca3  1  0.944  0.270  0.741  1.0
  Ca  Ca4  1  0.445  0.737  0.742  1.0
  Ca  Ca5  1  0.444  0.730  0.259  1.0
  Ca  Ca6  1  0.548  0.767  0.000  1.0
  Ca  Ca7  1  0.048  0.233  1.000  1.0
  Zr  Zr8  1  0.495  0.254  0.873  1.0
  Zr  Zr9  1  0.480  0.233  0.381  1.0
  Zr  Zr10  1  0.995  0.746  0.127  1.0
  Zr  Zr11  1  0.996  0.751  0.872  1.0
  Zr  Zr12  1  0.980  0.767  0.619  1.0
  Zr  Zr13  1  0.496  0.249  0.128  1.0
  Ta  Ta14  1  0.988  0.753  0.380  1.0
  Ta  Ta15  1  0.488  0.247  0.620  1.0
  O  O16  1  0.454  0.356  1.000  1.0
  O  O17  1  0.513  0.368  0.504  1.0
  O  O18  1  0.190  0.438  0.157  1.0
  O  O19  1  0.232  0.460  0.650  1.0
  O  O20  1  0.215  0.457  0.348  1.0
  O  O21  1  0.191  0.444  0.842  1.0
  O  O22  1  0.691  0.556  0.158  1.0
  O  O23  1  0.732  0.540  0.350  1.0
  O  O24  1  0.715  0.543  0.652  1.0
  O  O25  1  0.690  0.562  0.843  1.0
  O  O26  1  0.954  0.644  0.000  1.0
  O  O27  1  0.013  0.632  0.496  1.0
  O  O28  1  0.041  0.858  0.745  1.0
  O  O29  1  0.035  0.847  0.257  1.0
  O  O30  1  0.296  0.947  0.903  1.0
  O  O31  1  0.296  0.942  0.099  1.0
  O  O32  1  0.319  0.957  0.597  1.0
  O  O33  1  0.306  0.920  0.399  1.0
  O  O34  1  0.796  0.058  0.901  1.0
  O  O35  1  0.819  0.043  0.403  1.0
  O  O36  1  0.796  0.053  0.097  1.0
  O  O37  1  0.806  0.080  0.601  1.0
  O  O38  1  0.541  0.142  0.255  1.0
  O  O39  1  0.535  0.153  0.743  1.0
[/CIF]
.
The crystal structure described by LiCa3Zr3TaO12 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(11), one O(12), and two equivalent O(2) atoms to form LiO4 trigonal pyramids that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Zr(2)O6 octahedra, and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-74°. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(11), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(10), and two equivalent O(9) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra and corners with five equivalent Zr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-37°. In the second Zr site, Zr(2) is bonded to one O(11), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form ZrO6 octahedra that share  a cornercorner with one Zr(3)O6 octahedra, corners with five equivalent Ta(1)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-42°. In the third Zr site, Zr(3) is bonded to one O(1), one O(10), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. Ta(1) is bonded to one O(11), one O(12), one O(2), one O(4), one O(5), and one O(8) atom to form TaO6 octahedra that share  a cornercorner with one Zr(1)O6 octahedra, corners with five equivalent Zr(2)O6 octahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(3), one Zr(1), and one Zr(3) atom to form distorted OCa2Zr2 tetrahedra that share  a cornercorner with one O(7)Ca2Zr2 tetrahedra,  a cornercorner with one O(8)Ca2ZrTa tetrahedra, and corners with two equivalent O(1)Ca2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Zr(2), and one Ta(1) atom to form distorted OLi2ZrTa trigonal pyramids that share  a cornercorner with one O(7)Ca2Zr2 tetrahedra,  a cornercorner with one O(8)Ca2ZrTa tetrahedra, corners with two equivalent O(5)Ca2ZrTa tetrahedra, and corners with two equivalent O(2)Li2ZrTa trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Zr(1), and one Zr(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), one Zr(2), and one Ta(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one Zr(2), and one Ta(1) atom to form distorted OCa2ZrTa tetrahedra that share  a cornercorner with one O(8)Ca2ZrTa tetrahedra, corners with three equivalent O(7)Ca2Zr2 tetrahedra, corners with two equivalent O(2)Li2ZrTa trigonal pyramids, and  an edgeedge with one O(8)Ca2ZrTa tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Zr(1), and one Zr(3) atom. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(2), one Zr(2), and one Zr(3) atom to form distorted OCa2Zr2 tetrahedra that share  a cornercorner with one O(1)Ca2Zr2 tetrahedra, corners with two equivalent O(8)Ca2ZrTa tetrahedra, corners with three equivalent O(5)Ca2ZrTa tetrahedra, and  a cornercorner with one O(2)Li2ZrTa trigonal pyramid. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(2), one Zr(1), and one Ta(1) atom to form distorted OCa2ZrTa tetrahedra that share  a cornercorner with one O(1)Ca2Zr2 tetrahedra,  a cornercorner with one O(5)Ca2ZrTa tetrahedra, corners with two equivalent O(7)Ca2Zr2 tetrahedra,  a cornercorner with one O(2)Li2ZrTa trigonal pyramid, and  an edgeedge with one O(5)Ca2ZrTa tetrahedra. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(3), one Zr(1), and one Zr(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(3), one Zr(1), and one Zr(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Ca(1), one Zr(2), and one Ta(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Ca(2), one Zr(2), and one Ta(1) atom. is represented by the CIF card [CIF]
data_LiCa3Zr3TaO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.799
_cell_length_b   5.560
_cell_length_c   15.968
_cell_angle_alpha   89.874
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   514.872
_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  0.380  0.715  0.500  1.0
  Li  Li1  1  0.880  0.285  0.500  1.0
  Ca  Ca2  1  0.945  0.263  0.258  1.0
  Ca  Ca3  1  0.944  0.270  0.741  1.0
  Ca  Ca4  1  0.445  0.737  0.742  1.0
  Ca  Ca5  1  0.444  0.730  0.259  1.0
  Ca  Ca6  1  0.548  0.767  0.000  1.0
  Ca  Ca7  1  0.048  0.233  1.000  1.0
  Zr  Zr8  1  0.495  0.254  0.873  1.0
  Zr  Zr9  1  0.480  0.233  0.381  1.0
  Zr  Zr10  1  0.995  0.746  0.127  1.0
  Zr  Zr11  1  0.996  0.751  0.872  1.0
  Zr  Zr12  1  0.980  0.767  0.619  1.0
  Zr  Zr13  1  0.496  0.249  0.128  1.0
  Ta  Ta14  1  0.988  0.753  0.380  1.0
  Ta  Ta15  1  0.488  0.247  0.620  1.0
  O  O16  1  0.454  0.356  1.000  1.0
  O  O17  1  0.513  0.368  0.504  1.0
  O  O18  1  0.190  0.438  0.157  1.0
  O  O19  1  0.232  0.460  0.650  1.0
  O  O20  1  0.215  0.457  0.348  1.0
  O  O21  1  0.191  0.444  0.842  1.0
  O  O22  1  0.691  0.556  0.158  1.0
  O  O23  1  0.732  0.540  0.350  1.0
  O  O24  1  0.715  0.543  0.652  1.0
  O  O25  1  0.690  0.562  0.843  1.0
  O  O26  1  0.954  0.644  0.000  1.0
  O  O27  1  0.013  0.632  0.496  1.0
  O  O28  1  0.041  0.858  0.745  1.0
  O  O29  1  0.035  0.847  0.257  1.0
  O  O30  1  0.296  0.947  0.903  1.0
  O  O31  1  0.296  0.942  0.099  1.0
  O  O32  1  0.319  0.957  0.597  1.0
  O  O33  1  0.306  0.920  0.399  1.0
  O  O34  1  0.796  0.058  0.901  1.0
  O  O35  1  0.819  0.043  0.403  1.0
  O  O36  1  0.796  0.053  0.097  1.0
  O  O37  1  0.806  0.080  0.601  1.0
  O  O38  1  0.541  0.142  0.255  1.0
  O  O39  1  0.535  0.153  0.743  1.0
[/CIF]
.