Materials Data on TbCuTe2 by Materials Project

TbCuTe2 is Ilmenite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with six CuTe4 tetrahedra, edges with six TbTe6 octahedra, and edges with three CuTe4 tetrahedra. There are a spread of Tb–Te bond distances ranging from 3.02–3.18 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with six CuTe4 tetrahedra, edges with six equivalent TbTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. There are three shorter (3.09 Å) and three longer (3.14 Å) Tb–Te bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra and edges with three equivalent TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are three shorter (2.65 Å) and one longer (2.69 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, corners with four equivalent CuTe4 tetrahedra, edges with three TbTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Cu–Te bond distances ranging from 2.61–2.68 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Tb3+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tb3+ and three equivalent Cu1+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Cu1+ atom. In the fourth Te2- site, Te2- is bonded in a distorted pentagonal pyramidal geometry to three equivalent Tb3+ and three equivalent Cu1+ atoms.