Materials Data on KHCN2 by Materials Project

Abstract

KHCN2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight N3- and two equivalent H1+ atoms. There are a spread of K–N bond distances ranging from 2.87–3.45 Å. There are one shorter (2.82 Å) and one longer (2.92 Å) K–H bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three K1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom.