LiCa2TeO6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ca(1), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ca(1), and one Te(1) atom to form distorted corner-sharing OLiCa2Te tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ca(1), and one Te(1) atom.
LiCa2TeO6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. Both Li(1)-O(1) bond lengths are 2.19 Å. Both Li(1)-O(2) bond lengths are 2.11 Å. Both Li(1)-O(3) bond lengths are 2.21 Å. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. There is one shorter (2.39 Å) and one longer (2.43 Å) Ca(1)-O(2) bond length. There are a spread of Ca(1)-O(1) bond distances ranging from 2.39-2.68 Å. There are a spread of Ca(1)-O(3) bond distances ranging from 2.42-2.84 Å. Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. Both Te(1)-O(1) bond lengths are 1.95 Å. Both Te(1)-O(2) bond lengths are 1.94 Å. Both Te(1)-O(3) bond lengths are 1.95 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ca(1), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ca(1), and one Te(1) atom to form distorted corner-sharing OLiCa2Te tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ca(1), and one Te(1) atom.