DOE OSTI2020
CaTeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, edges with two equivalent CaO7 hexagonal pyramids, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with two CaO6 octahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO7 hexagonal pyramid, edges with two CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.33–2.63 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, and edges with two CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ca–O bond distances ranging from 2.31–2.44 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share an edgeedge with one CaO6 octahedra and edges with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share corners with two CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO7 hexagonal pyramid, edges with two equivalent CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Ca–O bond distances ranging from 2.40–2.53 Å. In the eighth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.95 Å. There are nine inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.91 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.71 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.84 Å. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.49 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the sixth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the seventh Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.77 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. In the ninth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the sixth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Te4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the twenty-second O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom.