Materials Data on Zr4Sc5N10 by Materials Project

Abstract

Sc5Zr4N10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.80+ sites. In the first Sc+2.80+ site, Sc+2.80+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four ScN6 octahedra, edges with five ZrN6 octahedra, and edges with six ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Sc–N bond distances ranging from 2.25–2.30 Å. In the second Sc+2.80+ site, Sc+2.80+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with three equivalent ScN6 octahedra, edges with three ZrN6 octahedra, and edges with nine ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–N bond distances ranging from 2.17–2.33 Å. In the third Sc+2.80+ site, Sc+2.80+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four ScN6 octahedra, edges with two equivalent ZrN6 octahedra, and edges with ten ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–N bond distances ranging from 2.25–2.30 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with three ScN6 octahedra, corners with three equivalent ZrN6 octahedra, edges with three ScN6 octahedra, and edges with six ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Zr–N bond distances ranging from 2.24–2.31 Å. In the second Zr4+ site, Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with two equivalent ScN6 octahedra, corners with three equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with six ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Zr–N bond distances ranging from 2.17–2.35 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sc+2.80+ and two Zr4+ atoms to form NZr2Sc4 octahedra that share corners with four NZr2Sc4 octahedra, corners with two equivalent NZr4Sc square pyramids, edges with six NZrSc5 octahedra, and edges with five NZr3Sc2 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the second N3- site, N3- is bonded to five Sc+2.80+ and one Zr4+ atom to form NZrSc5 octahedra that share corners with three equivalent NZrSc5 octahedra, corners with two equivalent NZr3Sc2 square pyramids, edges with nine NZr2Sc4 octahedra, and edges with three NZr3Sc2 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third N3- site, N3- is bonded to two Sc+2.80+ and three Zr4+ atoms to form NZr3Sc2 square pyramids that share corners with two equivalent NZrSc5 octahedra, corners with four NZr4Sc square pyramids, edges with six NZr2Sc4 octahedra, and edges with two equivalent NZr4Sc square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth N3- site, N3- is bonded to six Sc+2.80+ atoms to form NSc6 octahedra that share corners with four NZr2Sc4 octahedra, corners with two equivalent NZr4Sc square pyramids, edges with ten NZr2Sc4 octahedra, and edges with two equivalent NZr3Sc2 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth N3- site, N3- is bonded to one Sc+2.80+ and four Zr4+ atoms to form NZr4Sc square pyramids that share corners with three NZr2Sc4 octahedra, corners with four NZr3Sc2 square pyramids, edges with three NZr2Sc4 octahedra, and edges with four NZr3Sc2 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth N3- site, N3- is bonded in a square co-planar geometry to four Zr4+ atoms.