Materials Data on B8PH24RhC7 by Materials Project

Abstract

B13H15(RhC)2(BH)3(CH3)6(P(CH2)3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six boranediylradical molecules, twelve methane molecules, four trimethylphosphine molecules, and two B13H15(RhC)2 clusters. In each B13H15(RhC)2 cluster, there are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a 7-coordinate geometry to five B and two H+0.83+ atoms. There are a spread of Rh–B bond distances ranging from 2.09–2.31 Å. There are one shorter (1.94 Å) and one longer (2.37 Å) Rh–H bond lengths. In the second Rh3+ site, Rh3+ is bonded in a 4-coordinate geometry to three B and one H+0.83+ atom. There are a spread of Rh–B bond distances ranging from 2.06–2.22 Å. The Rh–H bond length is 1.88 Å. There are thirteen inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to one Rh3+, one C4-, and one H+0.83+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to one Rh3+, one C4-, and one H+0.83+ atom. The B–C bond length is 1.59 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.19 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one Rh3+ and one H+0.83+ atom. The B–H bond length is 1.27 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one Rh3+ and one H+0.83+ atom. The B–H bond length is 1.20 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one Rh3+ and one H+0.83+ atom. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a distorted bent 120 degrees geometry to one Rh3+, one C4-, and one H+0.83+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.20 Å. In the ninth B site, B is bonded in a distorted bent 120 degrees geometry to one Rh3+, one C4-, and one H+0.83+ atom. The B–C bond length is 1.59 Å. The B–H bond length is 1.20 Å. In the tenth B site, B is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.20 Å. In the eleventh B site, B is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.20 Å. In the twelfth B site, B is bonded in a distorted single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.26 Å. In the thirteenth B site, B is bonded in a distorted single-bond geometry to one Rh3+ and one H+0.83+ atom. The B–H bond length is 1.21 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to four B and one H+0.83+ atom. The C–H bond length is 1.08 Å. In the second C4- site, C4- is bonded in a 5-coordinate geometry to four B and one H+0.83+ atom. The C–H bond length is 1.09 Å. There are fourteen 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 B atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B atom. In the sixth H+0.83+ site, H+0.83+ is bonded in a distorted L-shaped geometry to one Rh3+ and one B atom. In the seventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B atom. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B 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 B atom. In the eleventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B atom. In the twelfth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B atom. In the thirteenth H+0.83+ site, H+0.83+ is bonded in a distorted L-shaped geometry to one Rh3+ and one B atom. In the fourteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one Rh3+ and one B atom.