Materials Data on KZrN3O11 by Materials Project

Abstract

KZrN3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.89–3.39 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.38 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one N atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one K and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom.