Materials Data on Ba(CuTe)2 by Materials Project
BaCu2Te2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.43–3.62 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.66–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.62–2.80 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Cu1+ atoms.