Materials Data on GdCu5Te4 by Materials Project

Abstract

GdCu5Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share corners with twelve CuTe4 tetrahedra, edges with two equivalent GdTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with six CuTe4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.09 Å) Gd–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with twelve CuTe4 tetrahedra, edges with two equivalent CuTe6 octahedra, edges with four equivalent GdTe6 octahedra, and edges with six CuTe4 tetrahedra. There are four shorter (2.94 Å) and two longer (3.00 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one GdTe6 octahedra, corners with five equivalent CuTe6 octahedra, corners with six CuTe4 tetrahedra, an edgeedge with one CuTe6 octahedra, edges with two equivalent GdTe6 octahedra, and edges with three CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Cu–Te bond distances ranging from 2.68–2.75 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one CuTe6 octahedra, corners with five equivalent GdTe6 octahedra, corners with six CuTe4 tetrahedra, an edgeedge with one GdTe6 octahedra, edges with two equivalent CuTe6 octahedra, and edges with three CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–57°. There are a spread of Cu–Te bond distances ranging from 2.59–2.63 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Gd3+ and five Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeGd2Cu5 pentagonal bipyramids. In the second Te2- site, Te2- is bonded to one Gd3+ and six Cu1+ atoms to form distorted TeGdCu6 pentagonal bipyramids that share corners with three equivalent TeGdCu6 pentagonal bipyramids and edges with twelve TeGd2Cu5 pentagonal bipyramids.