Materials Data on BaLaCuTe3 by Materials Project

Abstract

BaLaCuTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with six equivalent LaTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with four equivalent LaTe6 octahedra, edges with two equivalent BaTe7 pentagonal bipyramids, edges with three equivalent CuTe4 tetrahedra, and faces with two equivalent BaTe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–70°. There are a spread of Ba–Te bond distances ranging from 3.53–3.77 Å. La3+ is bonded to six Te2- atoms to form LaTe6 octahedra that share corners with two equivalent LaTe6 octahedra, corners with six equivalent BaTe7 pentagonal bipyramids, edges with two equivalent LaTe6 octahedra, edges with four equivalent BaTe7 pentagonal bipyramids, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of La–Te bond distances ranging from 3.18–3.23 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent BaTe7 pentagonal bipyramids, corners with two equivalent CuTe4 tetrahedra, edges with four equivalent LaTe6 octahedra, and edges with three equivalent BaTe7 pentagonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.66–2.74 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu1+ atoms to form distorted TeBa2La2Cu2 octahedra that share corners with four TeBa2La2Cu2 octahedra, corners with four equivalent TeBa2La2Cu square pyramids, edges with seven TeBa3La2Cu octahedra, and edges with three equivalent TeBa2La2Cu square pyramids. The corner-sharing octahedra tilt angles range from 5–30°. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent La3+, and one Cu1+ atom to form distorted TeBa2La2Cu square pyramids that share corners with ten TeBa2La2Cu2 octahedra, edges with four TeBa2La2Cu2 octahedra, edges with two equivalent TeBa2La2Cu square pyramids, and a faceface with one TeBa3La2Cu octahedra. The corner-sharing octahedra tilt angles range from 1–86°. In the third Te2- site, Te2- is bonded to three equivalent Ba2+, two equivalent La3+, and one Cu1+ atom to form distorted TeBa3La2Cu octahedra that share corners with two equivalent TeBa2La2Cu2 octahedra, corners with six equivalent TeBa2La2Cu square pyramids, edges with nine TeBa2La2Cu2 octahedra, an edgeedge with one TeBa2La2Cu square pyramid, and a faceface with one TeBa2La2Cu square pyramid. The corner-sharing octahedral tilt angles are 30°.