Materials Data on ReH(CO)4 by Materials Project

Abstract

ReH(CO)4 crystallizes in the trigonal P3_1 space group. The structure is one-dimensional and consists of three ReH(CO)4 ribbons oriented in the (0, 0, 1) direction. Re7+ is bonded to four C and two equivalent H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Re–C bond distances ranging from 1.93–2.00 Å. There is one shorter (1.86 Å) and one longer (1.88 Å) Re–H bond length. There are four 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 1.16 Å. In the second 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 third 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 fourth 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. H1+ is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. There are four 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.