Materials Data on SrLaCuSe3 by Materials Project

Abstract

SrCuLaSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven Se2- atoms to form distorted SrSe7 pentagonal bipyramids that share corners with three equivalent LaSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with five equivalent LaSe7 pentagonal bipyramids, edges with six equivalent SrSe7 pentagonal bipyramids, and edges with three equivalent CuSe4 tetrahedra. There are a spread of Sr–Se bond distances ranging from 3.10–3.32 Å. La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share corners with three equivalent SrSe7 pentagonal bipyramids, corners with four equivalent LaSe7 pentagonal bipyramids, edges with two equivalent LaSe7 pentagonal bipyramids, edges with five equivalent SrSe7 pentagonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and faces with two equivalent LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.08–3.15 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with three equivalent SrSe7 pentagonal bipyramids, and edges with four equivalent LaSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.45–2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Sr2+, four equivalent La3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SeSrLa4Cu octahedra. The corner-sharing octahedral tilt angles are 24°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, one La3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent La3+, and one Cu1+ atom.