Materials Data on Ca2YTiO5 by Materials Project

Abstract

Ca2YTiO5 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 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.71 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 2.31–2.71 Å. In the third 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 2.31–2.71 Å. In the fourth 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 2.31–2.72 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two TiO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Y–O bond distances ranging from 2.14–2.22 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two TiO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Y–O bond distances ranging from 2.13–2.22 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 YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ti–O bond distances ranging from 1.99–2.13 Å. In the second 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 YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ti–O bond distances ranging from 1.99–2.13 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ti3+ atom to form distorted corner-sharing OCa2YTi tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ti3+ atom to form distorted corner-sharing OCa2YTi tetrahedra. In the fifth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ti3+ atom to form distorted corner-sharing OCa2YTi tetrahedra. In the sixth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ti3+ atom to form distorted corner-sharing OCa2YTi tetrahedra. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Ti3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Ti3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Ti3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Ti3+ atoms.