Materials Data on CaYAl3O7 by Materials Project

Abstract

CaYAl3O7 crystallizes in the monoclinic P2_1 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 2.41–3.05 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.91 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one Al3+ atom to form distorted OCa2YAl tetrahedra that share corners with four OCa2YAl tetrahedra and an edgeedge with one OCaYAl2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Y3+, and one Al3+ atom. In the third O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OCaYAl2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms.