Materials Data on Zr3Sc4N8 by Materials Project

Abstract

Sc4Zr3N8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing ScN4 trigonal pyramids. There are three shorter (2.04 Å) and one longer (2.22 Å) Sc–N bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are three shorter (2.04 Å) and one longer (2.45 Å) Sc–N bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to seven N3- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.72 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.33 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sc3+ atoms to form a mixture of edge and corner-sharing NSc5 trigonal bipyramids. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three equivalent Sc3+ and one Zr4+ atom. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the fourth N3- site, N3- is bonded to six Zr4+ atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.