Materials Data on K2ZnN12 by Materials Project

Abstract

K2ZnN12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of K–N bond distances ranging from 2.80–3.16 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of K–N bond distances ranging from 2.81–3.43 Å. Zn2+ is bonded in a tetrahedral geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.03 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two K1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the third N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two K1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to three K1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the sixth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one K1+ and one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two K1+, one Zn2+, and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two K1+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a distorted tetrahedral geometry to two K1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eleventh N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two K1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.