Materials Data on BaGdAuSe3 by Materials Project

Abstract

BaGdAuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.65 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent GdSe6 octahedra, edges with two equivalent GdSe6 octahedra, and edges with four equivalent AuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.94 Å) and four longer (2.97 Å) Gd–Se bond lengths. Au1+ is bonded to four Se2- atoms to form distorted AuSe4 tetrahedra that share corners with two equivalent AuSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.61 Å) and two longer (2.70 Å) Au–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Au1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Gd3+, and one Au1+ atom.