Materials Data on NiB20H24(C4N)2 by Materials Project

Abstract

Ni(BH)12(B2H3)4(C4N)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules, eight diborane molecules, two nickel molecules, and four C4N clusters. In each C4N cluster, there are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.49 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.49 Å. In the third C4- site, C4- is bonded in a 1-coordinate geometry to one C4- and one N3- atom. The C–C bond length is 1.50 Å. The C–N bond length is 1.48 Å. In the fourth C4- site, C4- is bonded in a 3-coordinate geometry to three C4- atoms. N3- is bonded in a 3-coordinate geometry to three C4- atoms.