Ca3TeO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. 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 Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent Ca(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent Ca(1), and one Te(1) atom. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and one Te(1) atom to form distorted corner-sharing OCa3Te tetrahedra.
Ca3TeO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. There is one shorter (2.34 Å) and one longer (2.40 Å) Ca(1)-O(3) bond length. There are a spread of Ca(1)-O(1) bond distances ranging from 2.37-2.99 Å. There are a spread of Ca(1)-O(2) bond distances ranging from 2.37-2.79 Å. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. Both Ca(2)-O(1) bond lengths are 2.33 Å. Both Ca(2)-O(2) bond lengths are 2.27 Å. Both Ca(2)-O(3) bond lengths are 2.33 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 Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. Both Te(1)-O(1) bond lengths are 1.94 Å. Both Te(1)-O(2) bond lengths are 1.92 Å. Both Te(1)-O(3) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent Ca(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent Ca(1), and one Te(1) atom. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and one Te(1) atom to form distorted corner-sharing OCa3Te tetrahedra.