Materials Data on CeAsO4F by Materials Project

Abstract

CeAsO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 6-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.66 Å. There are one shorter (2.27 Å) and one longer (2.40 Å) Ce–F bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one As5+ atom. F1- is bonded in a 2-coordinate geometry to two equivalent Ce4+ atoms.