Materials Data on CaYSiO5 by Materials Project

Abstract

CaYSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.41 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Y atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Y, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom.