Materials Data on K5H(CN2)2 by Materials Project

Abstract

K5H(CN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to four equivalent N3- and one H1+ atom. There are a spread of K–N bond distances ranging from 2.82–2.95 Å. The K–H bond length is 2.85 Å. In the second K1+ site, K1+ is bonded to four equivalent N3- and two equivalent H1+ atoms to form corner-sharing KH2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–N bond lengths are 2.93 Å. There are one shorter (2.75 Å) and one longer (2.81 Å) K–H bond lengths. C3+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to five K1+ and one C3+ atom. H1+ is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°.