Materials Data on YMo2O7F by Materials Project

Abstract

YMo2O7F crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded to five O2- and two equivalent F1- atoms to form corner-sharing YO5F2 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.33–2.39 Å. Both Y–F bond lengths are 2.18 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mo6+ atoms. F1- is bonded in a linear geometry to two equivalent Y3+ atoms.