Materials Data on GaH13(C2N)2 by Materials Project

Abstract

GaH13(C2N)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one GaH13(C2N)2 cluster. Ga3+ is bonded to three N3- and one H1+ atom to form GaHN3 tetrahedra that share corners with six CH3N tetrahedra and an edgeedge with one GaHN3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.87–2.06 Å. The Ga–H bond length is 1.56 Å. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two equivalent GaHN3 tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+2.50- site, C+2.50- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one GaHN3 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the third C+2.50- site, C+2.50- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two equivalent GaHN3 tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the fourth C+2.50- site, C+2.50- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one GaHN3 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ga3+ and two C+2.50- atoms. In the second N3- site, N3- is bonded to two equivalent Ga3+ and two C+2.50- atoms to form edge-sharing NGa2C2 tetrahedra. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Ga3+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom.