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DOE OSTI2020

Materials Data on K2ZnN12 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnN by Materials Project

KZnN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.95 Å) and two longer (3.00 Å) K–N bond lengths. Zn2+ is bonded in a 2-coordinate geometry to three equivalent N3- atoms. There are two shorter (1.90 Å) and one longer (2.56 Å) Zn–N bond lengths. N3- is bonded to four equivalent K1+ and three equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing NK4Zn3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnN4 by Materials Project

K2ZnN4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N1- atoms to form distorted KN6 pentagonal pyramids that share corners with two equivalent ZnN4 tetrahedra, edges with six KN6 pentagonal pyramids, and edges with two equivalent ZnN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.75–3.06 Å. In the second K1+ site, K1+ is bonded to six N1- atoms to form distorted KN6 pentagonal pyramids that share corners with four equivalent ZnN4 tetrahedra, edges with six KN6 pentagonal pyramids, and an edgeedge with one ZnN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.83–3.13 Å. Zn2+ is bonded to four N1- atoms to form ZnN4 tetrahedra that share corners with six KN6 pentagonal pyramids and edges with three KN6 pentagonal pyramids. There are a spread of Zn–N bond distances ranging from 1.92–1.97 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Zn2+ atom. In the second N1- site, N1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the third N1- site, N1- is bonded in a distorted see-saw-like geometry to three K1+ and one Zn2+ atom. In the fourth N1- site, N1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗