Materials Data on BaYbCuTe3 by Materials Project
BaYbCuTe3 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 six shorter (3.51 Å) and two longer (4.01 Å) Ba–Te bond lengths. Yb3+ is bonded to six Te2- atoms to form YbTe6 octahedra that share corners with two equivalent YbTe6 octahedra, edges with two equivalent YbTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (3.07 Å) and four longer (3.13 Å) Yb–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 YbTe6 octahedra. All Cu–Te bond lengths are 2.66 Å. 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 Yb3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Yb2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.