Materials Data on BaYCuTe3 by Materials Project

Abstract

BaYCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.95 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.05 Å) and four longer (3.10 Å) Y–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent YTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.70 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Y3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.