DOI: 10.17188/1695117
title: Materials Data on ZrNb4CN4 by Materials Project

description: ZrNb4CN4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six NbC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six NbC3N3 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.29 Å. All Zr–N bond lengths are 2.33 Å. There are four inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with three equivalent ZrC3N3 octahedra, corners with three equivalent NbN6 octahedra, edges with three equivalent ZrC3N3 octahedra, and edges with nine NbC3N3 octahedra. The corner-sharing octahedral tilt angles are 3°. All Nb–C bond lengths are 2.21 Å. All Nb–N bond lengths are 2.30 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.22 Å) and three longer (2.25 Å) Nb–N bond lengths. In the third Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.22 Å) and three longer (2.23 Å) Nb–N bond lengths. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with three equivalent ZrC3N3 octahedra, corners with three equivalent NbN6 octahedra, edges with three equivalent ZrC3N3 octahedra, and edges with nine NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.23 Å) and three longer (2.24 Å) Nb–N bond lengths. C4- is bonded to three equivalent Zr2+ and three equivalent Nb+3.50+ atoms to form CZr3Nb3 octahedra that share corners with six NNb6 octahedra, edges with six equivalent CZr3Nb3 octahedra, and edges with six NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+3.50+ atoms to form NNb6 octahedra that share corners with three equivalent CZr3Nb3 octahedra, corners with three equivalent NNb6 octahedra, edges with three equivalent CZr3Nb3 octahedra, and edges with nine NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second N3- site, N3- is bonded to six Nb+3.50+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N3- site, N3- is bonded to six Nb+3.50+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth N3- site, N3- is bonded to three equivalent Zr2+ and three equivalent Nb+3.50+ atoms to form NZr3Nb3 octahedra that share corners with three equivalent CZr3Nb3 octahedra, corners with three equivalent NNb6 octahedra, edges with three equivalent CZr3Nb3 octahedra, and edges with nine NNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.