DOI: 10.17188/1308419
title: Materials Data on B12H21C4S2I by Materials Project

description: B12C4H21S2I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B12C4H21S2I clusters. there are twelve inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to two B and one H1+ atom. Both B–B bond lengths are 1.77 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to two B and one H1+ atom. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. There is two shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. The B–S bond length is 1.92 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to five B and one I1- atom. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–I bond length is 2.22 Å. In the fifth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–B bond length is 1.76 Å. The B–H bond length is 1.20 Å. In the sixth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the seventh B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. The B–B bond length is 1.77 Å. The B–S bond length is 1.91 Å. In the tenth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–H bond length is 1.19 Å. In the eleventh B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. In the twelfth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ 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 1.80 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ 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 1.80 Å. In the fourth C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ 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 twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one B and two C4- atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one B and two C4- atoms. I1- is bonded in a single-bond geometry to one B atom.