Materials Data on ReH(CO)4 by Materials Project

Abstract

ReH(CO)4 is Copper structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ReH(CO)4 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Re–C bond distances ranging from 1.93–2.02 Å. There is one shorter (1.82 Å) and one longer (1.84 Å) Re–H bond length. In the second Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.83 Å) and one longer (1.84 Å) Re–H bond length. There are eight inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re7+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C atom.