Materials Data on CeMoO4F by Materials Project

Abstract

CeMoO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.58 Å. There are one shorter (2.37 Å) and one longer (2.39 Å) Ce–F bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Ce3+ atoms.