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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Ti2O5 by Materials Project

Ca2Ti2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the second Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Ti3+ atoms to form distorted OCa4Ti2 octahedra that share corners with eight OCa2Ti2 tetrahedra, edges with two equivalent OCa4Ti2 octahedra, and edges with two OCa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, and an edgeedge with one OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. 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 four equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, and an edgeedge with one OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ti3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent 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↗