Materials Data on Ta3CrSe6 by Materials Project
Ta3CrSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CrSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Ta–Se bond lengths are 2.61 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent CrSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one CrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.60 Å) and three longer (2.64 Å) Ta–Se bond lengths. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and faces with two equivalent TaSe6 pentagonal pyramids. All Cr–Se bond lengths are 2.55 Å. Se2- is bonded to three Ta3+ and one Cr3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3Cr trigonal pyramids.