CaTeO3 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(8), one O(9), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(8), two equivalent O(2), and two equivalent O(9) atoms. In the third Ca site, Ca(3) is bonded to one O(1), one O(4), one O(8), two equivalent O(6), and two equivalent O(7) atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(5), and one O(9) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. In the third Te site, Te(3) is bonded in a distorted T-shaped geometry to one O(3), one O(4), and one O(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Ca(3), and one Te(1) atom. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one Te(1) atom to form corner-sharing OCa3Te tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Te(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Te(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(2), one Te(1), and one Te(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(3) and one Te(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(3) and one Te(2) atom. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Te(3) atom to form distorted corner-sharing OCa3Te trigonal pyramids. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one Te(1) atom.
CaTeO3 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(8), one O(9), and two equivalent O(3) atoms. The Ca(1)-O(2) bond length is 2.46 Å. The Ca(1)-O(4) bond length is 2.32 Å. The Ca(1)-O(8) bond length is 2.52 Å. The Ca(1)-O(9) bond length is 2.22 Å. There is one shorter (2.30 Å) and one longer (2.51 Å) Ca(1)-O(3) bond length. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(8), two equivalent O(2), and two equivalent O(9) atoms. The Ca(2)-O(1) bond length is 2.44 Å. The Ca(2)-O(4) bond length is 2.67 Å. The Ca(2)-O(5) bond length is 2.37 Å. The Ca(2)-O(8) bond length is 2.60 Å. There is one shorter (2.39 Å) and one longer (2.42 Å) Ca(2)-O(2) bond length. There is one shorter (2.60 Å) and one longer (2.71 Å) Ca(2)-O(9) bond length. In the third Ca site, Ca(3) is bonded to one O(1), one O(4), one O(8), two equivalent O(6), and two equivalent O(7) atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. The Ca(3)-O(1) bond length is 2.31 Å. The Ca(3)-O(4) bond length is 2.57 Å. The Ca(3)-O(8) bond length is 2.36 Å. There is one shorter (2.34 Å) and one longer (2.52 Å) Ca(3)-O(6) bond length. There is one shorter (2.35 Å) and one longer (2.52 Å) Ca(3)-O(7) bond length. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), one O(5), and one O(9) atom. The Te(1)-O(1) bond length is 1.86 Å. The Te(1)-O(2) bond length is 1.88 Å. The Te(1)-O(5) bond length is 2.65 Å. The Te(1)-O(9) bond length is 1.87 Å. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. The Te(2)-O(5) bond length is 1.86 Å. The Te(2)-O(6) bond length is 1.86 Å. The Te(2)-O(7) bond length is 1.85 Å. In the third Te site, Te(3) is bonded in a distorted T-shaped geometry to one O(3), one O(4), and one O(8) atom. The Te(3)-O(3) bond length is 1.88 Å. The Te(3)-O(4) bond length is 1.88 Å. The Te(3)-O(8) bond length is 1.87 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Ca(3), and one Te(1) atom. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one Te(1) atom to form corner-sharing OCa3Te tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Te(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Te(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(2), one Te(1), and one Te(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(3) and one Te(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(3) and one Te(2) atom. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Te(3) atom to form distorted corner-sharing OCa3Te trigonal pyramids. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one Te(1) atom.