Materials Data on CsY3O5 by Materials Project

Abstract

CsY3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.42 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–O bond distances ranging from 2.18–2.63 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–O bond distances ranging from 2.20–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Y3+ atoms to form edge-sharing OY6 octahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Y3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms.