Materials Data on P2H12Rh(CO)4 by Materials Project

Abstract

RhP2H12(CO)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two RhP2H12(CO)4 ribbons oriented in the (0, 0, 1) direction. Rh4+ is bonded to five O2- atoms to form RhO5 square pyramids that share corners with five PC2O2 tetrahedra and an edgeedge with one RhO5 square pyramid. There are a spread of Rh–O bond distances ranging from 2.08–2.46 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent C4- and two equivalent O2- atoms to form PC2O2 tetrahedra that share corners with four equivalent RhO5 square pyramids. Both P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to two equivalent C4- and two equivalent O2- atoms to form PC2O2 tetrahedra that share corners with two equivalent RhO5 square pyramids. Both P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to two C4- and two O2- atoms to form PC2O2 tetrahedra that share corners with two equivalent RhO5 square pyramids. Both P–O bond lengths are 1.54 Å. There are twelve inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rh4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one P5+ atom.