Materials Data on CsMn2N3 by Materials Project

Abstract

CsMn2N3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (3.20 Å) and two longer (3.48 Å) Cs–N bond lengths. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There is two shorter (1.74 Å) and one longer (1.80 Å) Mn–N bond length. In the second Mn4+ site, Mn4+ is bonded to four N3- atoms to form edge-sharing MnN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.75–1.89 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Cs1+ and three Mn4+ atoms. In the second N3- site, N3- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two Mn4+ atoms. In the third N3- site, N3- is bonded in a distorted water-like geometry to two Cs1+ and two Mn4+ atoms.