Materials Data on Lu3O2F5 by Materials Project

Abstract

Lu3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.16 Å) and one longer (2.18 Å) Lu–O bond lengths. There are a spread of Lu–F bond distances ranging from 2.17–2.36 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Lu–O bond lengths. There are a spread of Lu–F bond distances ranging from 2.21–2.49 Å. O2- is bonded to four Lu3+ atoms to form a mixture of distorted corner and edge-sharing OLu4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ atoms.