Materials Data on RbBeN3 by Materials Project

Abstract

RbBeN3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N1- atoms. There are a spread of Rb–N bond distances ranging from 2.94–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 2.88–3.49 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N1- atoms. There is two shorter (1.63 Å) and one longer (1.65 Å) Be–N bond length. In the second Be2+ site, Be2+ is bonded in a 1-coordinate geometry to three N1- atoms. There are a spread of Be–N bond distances ranging from 1.48–1.74 Å. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to two Rb1+ and one Be2+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one N1- atom. The N–N bond length is 1.17 Å. In the third N1- site, N1- is bonded in a distorted single-bond geometry to three Rb1+ and one Be2+ atom. In the fourth N1- site, N1- is bonded in a 4-coordinate geometry to two Rb1+, one Be2+, and one N1- atom. In the fifth N1- site, N1- is bonded in a single-bond geometry to three Rb1+ and one Be2+ atom. In the sixth N1- site, N1- is bonded in a distorted single-bond geometry to three Rb1+ and one Be2+ atom.