Materials Data on Er2ThOF10 by Materials Project

Abstract

(ThEr2F10)2O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four water molecules and one ThEr2F10 framework. In the ThEr2F10 framework, Th is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.28 Å) and four longer (2.47 Å) Th–F bond lengths. Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.17–2.36 Å. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to one Th and two equivalent Er atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Er atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Th and one Er atom.