Materials Data on KC2N3 by Materials Project

Abstract

KC2N3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.80–3.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.43 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 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 (1.19 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two K1+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the seventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the eighth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom.