Materials Data on KReN2 by Materials Project

Abstract

KReN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.11–3.26 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.21 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.89 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.86–1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to three K1+ and two Re5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to three K1+ and two Re5+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four K1+ and two equivalent Re5+ atoms.