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DOE OSTI2020

Materials Data on CaTeO3 by Materials Project

CaTeO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first 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 2.24–2.55 Å. In the second 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 2.39–2.74 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.63 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.67 Å. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Te–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form distorted corner-sharing OCa3Te tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form distorted corner-sharing OCa3Te trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTeO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTeO3 by Materials Project

CaTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.63 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. In the fourth 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 2.37–3.05 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. In the seventh 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 2.27–2.59 Å. In the eighth 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 2.35–2.64 Å. In the ninth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.66 Å. In the tenth 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 2.38–2.69 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. In the fourteenth 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 2.34–2.49 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.71 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the seventeenth 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 2.32–2.62 Å. In the eighteenth 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 2.39–2.80 Å. There are eighteen inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.57 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. 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 1.87–1.90 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 1.87–1.90 Å. In the seventh 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 1.90–2.54 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.77 Å. In the tenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. In the eleventh Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. In the twelfth 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 1.87–1.90 Å. In the thirteenth 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 fourteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. In the fifteenth 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 1.88–1.92 Å. In the sixteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. In the seventeenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the eighteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.80 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two 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 edge and corner-sharing OCa3Te tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the thirty-first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the forty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Te4+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the forty-third O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the forty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the forty-sixth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-seventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-eighth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the forty-ninth O2- site, O2- i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTeO3 by Materials Project

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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO6 pentagonal pyramid, an edgeedge with one CaO7 hexagonal pyramid, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.44–2.57 Å. In the fifth 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 2.38–2.71 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.58 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.02 Å. There are nine inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.92 Å. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. In the third 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 1.88–1.90 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.80 Å. In the seventh Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. In the eighth 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 1.87–1.90 Å. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.56 Å. There are twenty-seven inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the third 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 fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. 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 tetrahedra. 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 in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of corner and edge-sharing OCa3Te tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the fourteenth 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 fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the sixteenth 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 seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent 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 in a distorted rectangular see-saw-like geometry to two Ca2+ and two Te4+ atoms. In the twenty-third 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-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent 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 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗