Materials Data on TaIn(CuSe2)2 by Materials Project

Abstract

TaIn(CuSe2)2 is beta beryllia-derived structured and crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ta–Se bond lengths are 2.46 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent TaSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent TaSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. In1+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent TaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.89 Å. Se2- is bonded to one Ta5+, two Cu1+, and one In1+ atom to form distorted corner-sharing SeTaInCu2 tetrahedra.