Materials Data on GaH15(C2N)2 by Materials Project

GaC4NH13NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four GaC4NH13 clusters. In each GaC4NH13 cluster, Ga3+ is bonded to three C3- and one N3- atom to form GaC3N tetrahedra that share a cornercorner with one CH3N tetrahedra. All Ga–C bond lengths are 2.00 Å. The Ga–N bond length is 2.24 Å. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one GaC3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. N3- is bonded in a 1-coordinate geometry to one Ga3+, one C3-, and one H1+ atom. The N–H bond length is 1.03 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom.