Materials Data on Re2N2ClF9 by Materials Project

Abstract

Re2N2ClF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form distorted corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.67 Å. There are a spread of Re–F bond distances ranging from 1.89–2.38 Å. In the second Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.74 Å. There is four shorter (1.88 Å) and one longer (1.99 Å) Re–F bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one Re4+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Re4+ atom. Cl1- is bonded in a 2-coordinate geometry to one N1+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 2.73–3.27 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re4+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom.