DOI: 10.17188/1680504
title: Materials Data on B11H11C4SI10NF by Materials Project

description: (BI)6C3H9SB5CNH2I4F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four iodoborane molecules, four B5CNH2I4F clusters, and four C3H9S clusters. In each B5CNH2I4F cluster, there are five inequivalent B+1.91+ sites. In the first B+1.91+ site, B+1.91+ is bonded in a bent 120 degrees geometry to one C4- and one I1- atom. The B–C bond length is 1.77 Å. The B–I bond length is 2.16 Å. In the second B+1.91+ site, B+1.91+ is bonded in a bent 120 degrees geometry to one C4- and one I1- atom. The B–C bond length is 1.73 Å. The B–I bond length is 2.16 Å. In the third B+1.91+ site, B+1.91+ is bonded in a bent 120 degrees geometry to one C4- and one I1- atom. The B–C bond length is 1.78 Å. The B–I bond length is 2.16 Å. In the fourth B+1.91+ site, B+1.91+ is bonded in a bent 120 degrees geometry to one C4- and one I1- atom. The B–C bond length is 1.74 Å. The B–I bond length is 2.16 Å. In the fifth B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.76 Å. The B–F bond length is 1.37 Å. C4- is bonded in a 6-coordinate geometry to five B+1.91+ and one N3- atom. The C–N bond length is 1.41 Å. N3- is bonded in a trigonal non-coplanar geometry to one C4- and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one B+1.91+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one B+1.91+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one B+1.91+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one B+1.91+ atom. F1- is bonded in a single-bond geometry to one B+1.91+ atom. In each C3H9S cluster, there are three 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. All C–H bond lengths are 1.10 Å. 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. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- 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 C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a distorted trigonal non-coplanar geometry to three C4- atoms.