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DOE OSTI2020

Materials Data on Ca4Ti3O10 by Materials Project

Ca4Ti3O10 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.36–2.71 Å. In the second 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 2.31–2.55 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ca2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiO3 by Materials Project

CaTiO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.71 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiO3 by Materials Project

CaTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ti2O7 by Materials Project

Ca3Ti2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.36–2.68 Å. In the second 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 2.30–2.56 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ca2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiO3 by Materials Project

CaTiO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded in a 11-coordinate geometry to five O2- atoms. There are one shorter (2.33 Å) and four longer (2.45 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiO3 by Materials Project

CaTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ca–O bond lengths are 2.75 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiO3 by Materials Project

CaTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are three shorter (2.30 Å) and three longer (2.44 Å) Ca–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (1.90 Å) and three longer (2.13 Å) Ti–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiO2 by Materials Project

CaTiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share corners with two equivalent CaO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, corners with two equivalent CaO4 trigonal pyramids, an edgeedge with one TiO5 trigonal bipyramid, and edges with two equivalent TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 85–87°. There are a spread of Ca–O bond distances ranging from 2.26–2.42 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent TiO5 trigonal bipyramids, a cornercorner with one TiO4 trigonal pyramid, corners with two equivalent CaO4 trigonal pyramids, edges with two equivalent CaO6 octahedra, edges with two equivalent TiO5 trigonal bipyramids, and a faceface with one TiO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.25–2.64 Å. There are four inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share a cornercorner with one CaO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, corners with two equivalent TiO4 trigonal pyramids, an edgeedge with one TiO5 trigonal bipyramid, and edges with two equivalent CaO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids, corners with two equivalent TiO4 trigonal pyramids, edges with two equivalent CaO6 octahedra, and an edgeedge with one CaO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the third Ti2+ site, Ti2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fourth Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, corners with two equivalent CaO4 trigonal pyramids, an edgeedge with one TiO4 trigonal pyramid, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ti–O bond distances ranging from 1.86–2.22 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Ti2+ atoms to form OCa2Ti2 trigonal pyramids that share a cornercorner with one OCa3Ti2 trigonal bipyramid and corners with two equivalent OCa2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ti2+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Ti2+ atoms to form OCaTi3 trigonal pyramids that share corners with two equivalent OCaTi3 trigonal pyramids and an edgeedge with one OCa3Ti2 trigonal bipyramid. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti2+ atoms. In the sixth O2- site, O2- is bonded to three Ca2+ and two Ti2+ atoms to form OCa3Ti2 trigonal bipyramids that share corners with two equivalent OCa3Ti2 trigonal bipyramids, a cornercorner with one OCa2Ti2 trigonal pyramid, and an edgeedge with one OCaTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and two Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi4O8 by Materials Project

CaTi4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Ti+3.50+ atoms to form a mixture of edge and corner-sharing OCa2Ti3 square pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O5 by Materials Project

CaTi2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. Ti4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.72–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O4 by Materials Project

CaTi2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.38 Å. There are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.21 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–O bond distances ranging from 2.01–2.17 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 2.01–2.16 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 1.97–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form distorted OCaTi3 trigonal pyramids that share corners with two equivalent OCa2Ti3 square pyramids, a cornercorner with one OCa2Ti3 trigonal bipyramid, corners with two equivalent OCaTi3 trigonal pyramids, edges with three OCa2Ti3 square pyramids, and edges with two equivalent OCa2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form distorted OCaTi3 trigonal pyramids that share corners with two equivalent OCa2Ti3 square pyramids, a cornercorner with one OCa2Ti3 trigonal bipyramid, corners with two equivalent OCaTi3 trigonal pyramids, edges with three OCa2Ti3 square pyramids, and edges with two equivalent OCa2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Ti3+ atoms to form OCa2Ti3 square pyramids that share corners with two equivalent OCa2Ti3 trigonal bipyramids, corners with two equivalent OCaTi3 trigonal pyramids, edges with four OCa2Ti3 square pyramids, an edgeedge with one OCa2Ti3 trigonal bipyramid, and edges with three OCaTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Ti3+ atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with two equivalent OCa2Ti3 square pyramids, a cornercorner with one OCaTi3 trigonal pyramid, an edgeedge with one OCa2Ti3 square pyramid, edges with four OCa2Ti3 trigonal bipyramids, and edges with two equivalent OCaTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Ti3+ atoms to form OCa2Ti3 square pyramids that share corners with two equivalent OCa2Ti3 trigonal bipyramids, corners with two equivalent OCaTi3 trigonal pyramids, edges with four OCa2Ti3 square pyramids, an edgeedge with one OCa2Ti3 trigonal bipyramid, and edges with three OCaTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Ti3+ atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with two equivalent OCa2Ti3 square pyramids, a cornercorner with one OCaTi3 trigonal pyramid, an edgeedge with one OCa2Ti3 square pyramid, edges with four OCa2Ti3 trigonal bipyramids, and edges with two equivalent OCaTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O4 by Materials Project

CaTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.04–2.09 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.02–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ti3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O4 by Materials Project

CaTi2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are two shorter (2.28 Å) and four longer (2.40 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.34 Å) and four longer (2.42 Å) Ca–O bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, edges with six TiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with six TiO6 octahedra and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ti–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form OCaTi3 trigonal pyramids that share corners with four equivalent OCa2Ti3 trigonal bipyramids, corners with three equivalent OCaTi3 trigonal pyramids, and edges with four equivalent OCa2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Ca2+ and three Ti3+ atoms to form OCa2Ti3 trigonal bipyramids that share corners with five equivalent OCa2Ti3 trigonal bipyramids, corners with two equivalent OCaTi3 trigonal pyramids, edges with four equivalent OCa2Ti3 trigonal bipyramids, and edges with two equivalent OCaTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O4 by Materials Project

CaTi2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. All Ca–O bond lengths are 2.19 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.08 Å. O2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi4O8 by Materials Project

CaTi4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiO2 by Materials Project

CaTiO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.56 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.48 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.47 Å) Ca–O bond lengths. There are four inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra and edges with four TiO5 square pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 2.06–2.17 Å. In the second Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.16 Å. In the third Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.16 Å. In the fourth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra and edges with four TiO5 square pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 2.06–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Ti2+ atoms to form distorted OCaTi3 trigonal pyramids that share corners with two equivalent OCa3Ti3 octahedra, a cornercorner with one OCa2Ti3 trigonal bipyramid, corners with two equivalent OCaTi3 trigonal pyramids, edges with three OCa3Ti3 octahedra, and edges with two equivalent OCa2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Ti2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Ti2+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Ti2+ atoms to form distorted OCaTi3 trigonal pyramids that share corners with two equivalent OCa3Ti3 octahedra, a cornercorner with one OCa2Ti3 trigonal bipyramid, corners with two equivalent OCaTi3 trigonal pyramids, edges with three OCa3Ti3 octahedra, and edges with two equivalent OCa2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. In the fifth O2- site, O2- is bonded to three Ca2+ and three Ti2+ atoms to form OCa3Ti3 octahedra that share corners with two equivalent OCa2Ti3 trigonal bipyramids, corners with two equivalent OCaTi3 trigonal pyramids, edges with four OCa3Ti3 octahedra, an edgeedge with one OCa2Ti3 trigonal bipyramid, and edges with three OCaTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Ti2+ atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with two equivalent OCa3Ti3 octahedra, a cornercorner with one OCaTi3 trigonal pyramid, an edgeedge with one OCa3Ti3 octahedra, edges with four OCa2Ti3 trigonal bipyramids, and edges with two equivalent OCaTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 33°. In the seventh O2- site, O2- is bonded to three Ca2+ and three Ti2+ atoms to form OCa3Ti3 octahedra that share corners with two equivalent OCa2Ti3 trigonal bipyramids, corners with two equivalent OCaTi3 trigonal pyramids, edges with four OCa3Ti3 octahedra, an edgeedge with one OCa2Ti3 trigonal bipyramid, and edges with three OCaTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Ti2+ atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with two equivalent OCa3Ti3 octahedra, a cornercorner with one OCaTi3 trigonal pyramid, an edgeedge with one OCa3Ti3 octahedra, edges with four OCa2Ti3 trigonal bipyramids, and edges with two equivalent OCaTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 33°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiO2 by Materials Project

CaTiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.34 Å. There are four inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Ti–O bond lengths are 2.08 Å. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the third Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the fourth Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Ti–O bond lengths are 2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ti2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Ti2+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Ti2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ti2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi5O7 by Materials Project

CaTi5O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. There are three inequivalent Ti+2.40+ sites. In the first Ti+2.40+ site, Ti+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 2.08–2.16 Å. In the second Ti+2.40+ site, Ti+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the third Ti+2.40+ site, Ti+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.18 Å) and two longer (2.25 Å) Ti–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Ti+2.40+ atoms to form distorted OCaTi5 octahedra that share corners with four OTi6 octahedra, corners with four equivalent OCa2Ti3 trigonal bipyramids, edges with seven OCaTi5 octahedra, and edges with three equivalent OCa2Ti3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti+2.40+ atoms. In the third O2- site, O2- is bonded to six Ti+2.40+ atoms to form OTi6 octahedra that share corners with four OCaTi5 octahedra, a cornercorner with one OCa2Ti3 trigonal bipyramid, edges with ten OCaTi5 octahedra, and edges with two equivalent OCa2Ti3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Ti+2.40+ atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with five OTi6 octahedra, corners with two equivalent OCa2Ti3 trigonal bipyramids, edges with five OCaTi5 octahedra, and edges with three equivalent OCa2Ti3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–41°.

36 MATERIALS SCIENCE↗