Materials Data on CsOsN2 by Materials Project

Abstract

CsOsN2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.51–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.57–3.68 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to four equivalent N3- atoms to form corner-sharing OsN4 tetrahedra. All Os–N bond lengths are 1.88 Å. In the second Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Os–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Os5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Os5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Os5+ atoms.