Materials Data on FeB18H32(C4S)2 by Materials Project

Abstract

FeB10(C2H7)2(BH)6(BC2H6S)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four BC2H6S clusters, and two FeB10(C2H7)2 clusters. In each BC2H6S cluster, B+0.33+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.33+ and two C4- atoms. In each FeB10(C2H7)2 cluster, Fe2+ is bonded in a 4-coordinate geometry to four C4- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. There are five inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.88+ atom. Both B–C bond lengths are 1.73 Å. The B–H bond length is 1.19 Å. In the second B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the third B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.20 Å. In the fourth B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.20 Å. In the fifth B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to one Fe2+, three B+0.33+, one C4-, and one H+0.88+ atom. The C–C bond length is 1.61 Å. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one Fe2+, three B+0.33+, one C4-, and one H+0.88+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom.