Materials Data on RbZrN3O11 by Materials Project

Abstract

RbZrN3O11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.43 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.35 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Rb, one Zr, and one N atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Rb and one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one N atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Zr, and one N atom.