Materials Data on FeB18H42C8(SN)2 by Materials Project

Abstract

FeB16(H8S)2(BH)2(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight tetramethylammonium molecules, and four FeB16(H8S)2 clusters. In each FeB16(H8S)2 cluster, Fe2+ is bonded in a distorted hexagonal bipyramidal geometry to six B and two equivalent S2- atoms. There are a spread of Fe–B bond distances ranging from 2.21–2.26 Å. Both Fe–S bond lengths are 2.27 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one Fe2+, one B, and one H+0.95+ atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a single-bond geometry to one B and one H+0.95+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a 2-coordinate geometry to three B, one H+0.95+, and one S2- atom. There is one shorter (1.76 Å) and one longer (1.87 Å) B–B bond length. The B–H bond length is 1.20 Å. The B–S bond length is 1.93 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H+0.95+ atom. The B–B bond length is 1.73 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to one Fe2+, three B, one H+0.95+, and one S2- atom. The B–B bond length is 1.84 Å. The B–H bond length is 1.20 Å. The B–S bond length is 2.00 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one Fe2+ and one H+0.95+ atom. The B–H bond length is 1.20 Å. In the seventh B site, B is bonded in a 1-coordinate geometry to two B, one H+0.95+, and one S2- atom. The B–H bond length is 1.20 Å. The B–S bond length is 1.98 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one B and one H+0.95+ atom. The B–H bond length is 1.21 Å. There are eight inequivalent H+0.95+ sites. In the first H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the second H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the third H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the fifth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the sixth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the seventh H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. In the eighth H+0.95+ site, H+0.95+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a 4-coordinate geometry to one Fe2+ and three B atoms.