Materials Data on YCuTe2 by Materials Project
YCuTe2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with four equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. There are four shorter (3.11 Å) and two longer (3.16 Å) Y–Te bond lengths. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with eight equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are two shorter (3.05 Å) and four longer (3.09 Å) Y–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with three YTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are three shorter (2.61 Å) and one longer (2.69 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Y3+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeY3Cu2 square pyramids. In the second Te2- site, Te2- is bonded to three Y3+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeY3Cu2 square pyramids.