Materials Data on CaY3Ti4O12 by Materials Project

Abstract

CaY3Ti4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.74 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.25+ atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.25+ atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to two Y3+ and two equivalent Ti+3.25+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two equivalent Ti+3.25+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Ti+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms.