Materials Data on BaLaCuSe3 by Materials Project

Abstract

BaLaCuSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with six equivalent LaSe6 octahedra, corners with three equivalent CuSe4 tetrahedra, edges with four equivalent LaSe6 octahedra, edges with two equivalent BaSe7 pentagonal bipyramids, edges with three equivalent CuSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–73°. There are a spread of Ba–Se bond distances ranging from 3.31–3.59 Å. La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with two equivalent LaSe6 octahedra, corners with six equivalent BaSe7 pentagonal bipyramids, edges with two equivalent LaSe6 octahedra, edges with four equivalent BaSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of La–Se bond distances ranging from 2.97–3.03 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent BaSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with four equivalent LaSe6 octahedra, and edges with three equivalent BaSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.47–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu1+ atoms to form distorted SeBa2La2Cu2 octahedra that share corners with two equivalent SeBa2La2Cu2 octahedra, corners with four equivalent SeBa2La2Cu square pyramids, edges with two equivalent SeBa2La2Cu2 octahedra, and edges with three equivalent SeBa2La2Cu square pyramids. The corner-sharing octahedral tilt angles are 6°. In the third Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent La3+, and one Cu1+ atom to form distorted SeBa2La2Cu square pyramids that share corners with four equivalent SeBa2La2Cu2 octahedra, edges with three equivalent SeBa2La2Cu2 octahedra, and edges with two equivalent SeBa2La2Cu square pyramids. The corner-sharing octahedra tilt angles range from 45–84°.