Materials Data on CeAsO3 by Materials Project

Abstract

CeAsO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.87 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.74 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.81 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one As3+ atom. In the second O2- site, O2- is bonded to three equivalent Ce3+ and one As3+ atom to form a mixture of distorted edge and corner-sharing OCe3As tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one As3+ atom.