Materials Data on B3H52C16(NO)12 by Materials Project

Abstract

(BH12(CO)4)3(CN3H2)2(CN3H6)2 crystallizes in the orthorhombic Cmm2 space group. The structure is zero-dimensional and consists of four guanidine molecules, four guanidinium molecules, and six BH12(CO)4 clusters. In two of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent C sites. In the first C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In four of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. There are two inequivalent C sites. In the first C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.41 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one C atom.