Materials Data on SrCeN2 by Materials Project

Abstract

SrCeN2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with two equivalent CeN6 octahedra, corners with four equivalent SrN6 octahedra, edges with four equivalent SrN6 octahedra, and edges with eight CeN6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Sr–N bond distances ranging from 2.62–2.90 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with two equivalent CeN6 octahedra, corners with four equivalent SrN6 octahedra, edges with four equivalent SrN6 octahedra, and edges with eight CeN6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Sr–N bond distances ranging from 2.62–2.91 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with two equivalent SrN6 octahedra, corners with four equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight SrN6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ce–N bond distances ranging from 2.27–2.68 Å. In the second Ce4+ site, Ce4+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with two equivalent SrN6 octahedra, corners with four equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight SrN6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ce–N bond distances ranging from 2.27–2.73 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three Sr2+ and three Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the second N3- site, N3- is bonded to three Sr2+ and three Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the third N3- site, N3- is bonded to three Sr2+ and three Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the fourth N3- site, N3- is bonded to three Sr2+ and three Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°.