Materials Data on Ta3MnN4 by Materials Project

Abstract

Ta3MnN4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with three equivalent TaN6 octahedra, corners with three equivalent MnN6 octahedra, edges with three equivalent TaN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.17 Å) and three longer (2.22 Å) Ta–N bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. All Ta–N bond lengths are 2.23 Å. Mn2+ is bonded to six equivalent N3- atoms to form MnN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent MnN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Mn–N bond lengths are 2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ta+3.33+ atoms to form NTa6 octahedra that share corners with nine NTa6 octahedra, edges with nine equivalent NTa6 octahedra, and a faceface with one NTa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the second N3- site, N3- is bonded to three equivalent Ta+3.33+ and three equivalent Mn2+ atoms to form NTa3Mn3 octahedra that share corners with nine NTa6 octahedra, edges with nine equivalent NTa3Mn3 octahedra, and a faceface with one NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.