Materials Data on ReO2F3 by Materials Project

Abstract

ReO2F3 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four ReO2F3 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are two shorter (1.87 Å) and two longer (2.13 Å) Re–F bond lengths. In the second Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are a spread of Re–F bond distances ranging from 1.87–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.