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DOE OSTI2020

Materials Data on CaTi2O4 by Materials Project

CaTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–75°. There are a spread of Ca–O bond distances ranging from 2.19–2.24 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three TiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.31 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Ca–O bond distances ranging from 2.18–2.24 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.34 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.40 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five TiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.33 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. There are twelve inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three CaO4 tetrahedra, corners with three TiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.27 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.17 Å. In the third Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Ti–O bond distances ranging from 1.86–1.94 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four TiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.20 Å. In the fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–O bond distances ranging from 1.89–1.95 Å. In the sixth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ti–O bond distances ranging from 1.84–1.93 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.10–2.26 Å. In the eighth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ti–O bond distances ranging from 1.87–1.98 Å. In the ninth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five TiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.43 Å. In the tenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There is two shorter (1.86 Å) and two longer (1.96 Å) Ti–O bond length. In the eleventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.17 Å. In the twelfth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ti–O bond distances ranging from 1.88–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 trigonal pyramids that share a cornercorner with one OCaTi3 tetrahedra, corners with two equivalent OCa2Ti2 trigonal pyramids, and edges with three OCa2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ti3+ atoms to form distorted OCa2Ti2 trigonal pyramids that share a cornercorner with one OCaTi3 tetrahedra, corners with two OCa2Ti2 trigonal pyramids, an edgeedge with one OCaTi3 tetrahedra, and an edgeedge with one OCa2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Ti3+ atoms to form corner-sharing OCa2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O4 by Materials Project

CaTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–73°. There are a spread of Ca–O bond distances ranging from 2.19–2.26 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.34 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five TiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.33 Å. There are nine inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four TiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.20 Å. In the second Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ti–O bond distances ranging from 1.86–1.95 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.16 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.11–2.24 Å. In the fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ti–O bond distances ranging from 1.84–1.94 Å. In the sixth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five TiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.41 Å. In the seventh Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.87–1.98 Å. In the eighth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There is two shorter (1.86 Å) and two longer (1.96 Å) Ti–O bond length. In the ninth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is three shorter (1.89 Å) and one longer (1.95 Å) Ti–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the third O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ti3+ atoms. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Ti3+ atoms to form corner-sharing OCa2Ti2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ti2O5 by Materials Project

Ca2Ti2O5 crystallizes in the orthorhombic Ima2 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 2.39–2.89 Å. 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 four equivalent TiO6 octahedra and corners with two equivalent TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are four shorter (1.98 Å) and two longer (2.08 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.90–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa4Ti2 octahedra that share corners with two equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, edges with two equivalent OCa4Ti2 octahedra, and faces with four equivalent OCa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Ti3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with eight equivalent OCa4Ti2 octahedra and corners with two equivalent OCa2Ti2 tetrahedra. The corner-sharing octahedra tilt angles range from 20–81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ti2O5 by Materials Project

Ca2Ti2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.34–2.74 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 2.42–2.67 Å. There are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Ti–O bond length. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ti–O bond length. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fourth Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiO3 by Materials Project

CaTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.51–2.97 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-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 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O6 by Materials Project

CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ca–O bond distances ranging from 2.34–2.41 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the third O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O6 by Materials Project

CaTi2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ca–O bond lengths are 2.37 Å. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ti–O bond lengths are 1.97 Å. O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTi2O6 by Materials Project

CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ca–O bond distances ranging from 2.34–2.41 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2TiO4 by Materials Project

Ca2TiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.74 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Ti4+ atom to form distorted OCa5Ti octahedra that share corners with seventeen OCa5Ti octahedra, edges with eight equivalent OCa5Ti octahedra, and faces with four equivalent OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ti4+ atoms to form distorted OCa4Ti2 octahedra that share corners with fourteen OCa5Ti octahedra, edges with two equivalent OCa4Ti2 octahedra, and faces with eight OCa5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ti3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗