Materials Data on CsLa3O5 by Materials Project

Abstract

CsLa3O5 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 3.34–3.55 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.88 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of La–O bond distances ranging from 2.33–2.70 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of La–O bond distances ranging from 2.34–2.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six La3+ atoms to form edge-sharing OLa6 octahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three La3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three La3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three La3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three La3+ atoms.