Materials Data on BH11AuC4IN2 by Materials Project

Abstract

AuB2H22(C2N)4AuI2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AuB2H22(C2N)4 cluster and one AuI2 cluster. In the AuB2H22(C2N)4 cluster, Au1+ is bonded in a distorted linear geometry to two equivalent C2- atoms. Both Au–C bond lengths are 1.99 Å. B3+ is bonded to two N3- and two H1+ atoms to form BH2N2 tetrahedra that share corners with three CH3N tetrahedra. There is one shorter (1.52 Å) and one longer (1.62 Å) B–N bond length. Both B–H bond lengths are 1.21 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded in a single-bond geometry to one Au1+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three C2- atoms. In the second N3- site, N3- is bonded in a linear geometry to one B3+ and one C2- atom. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the AuI2 cluster, Au1+ is bonded in a distorted linear geometry to two equivalent I1- atoms. Both Au–I bond lengths are 2.60 Å. I1- is bonded in a single-bond geometry to one Au1+ atom.