Materials Data on Ca3YTi4O12 by Materials Project

Abstract

Ca3YTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.36–2.67 Å. In the second 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 2.36–2.69 Å. In the third 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 2.35–2.72 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.61 Å. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Y3+, and two Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Y3+, and two Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Y3+, and two Ti+3.75+ atoms.