Materials Data on Ba2ZnTe3 by Materials Project

Abstract

Ba2ZnTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with three equivalent BaTe7 pentagonal bipyramids, corners with four equivalent ZnTe4 tetrahedra, edges with eleven BaTe7 pentagonal bipyramids, and edges with three equivalent ZnTe4 tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.46–3.74 Å. In the second Ba2+ site, Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with seven BaTe7 pentagonal bipyramids, edges with seven BaTe7 pentagonal bipyramids, edges with four equivalent ZnTe4 tetrahedra, and faces with two equivalent BaTe7 pentagonal bipyramids. There are a spread of Ba–Te bond distances ranging from 3.53–3.67 Å. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent BaTe7 pentagonal bipyramids, corners with two equivalent ZnTe4 tetrahedra, and edges with seven BaTe7 pentagonal bipyramids. There are a spread of Zn–Te bond distances ranging from 2.68–2.80 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ba2+ and one Zn2+ atom. In the third Te2- site, Te2- is bonded to five Ba2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing TeBa5Zn octahedra. The corner-sharing octahedral tilt angles are 24°.