Results for “Bi-Cu-Se” | Engineering Papers

DOE OSTI2020

Materials Data on CuBiSe2 by Materials Project

CuBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent CuSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Cu–Se bond lengths are 2.71 Å. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with six equivalent CuSe6 octahedra, edges with six equivalent CuSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Bi–Se bond lengths are 2.97 Å. Se2- is bonded to three equivalent Cu1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeCu3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu6BiSe6 by Materials Project

Cu6BiSe6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.55 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.37–2.49 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a distorted trigonal non-coplanar geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.90 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.50 Å. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.69 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.57 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.77–3.50 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.50+ and one Se2- atom. The Se–Se bond length is 2.55 Å. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu+1.50+ atoms. In the third Se2- site, Se2- is bonded to two Cu+1.50+ and two equivalent Bi3+ atoms to form distorted corner-sharing SeCu2Bi2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.50+ and two equivalent Bi3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.50+ and one Bi3+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cu+1.50+, two equivalent Bi3+, and one Se2- atom.

36 MATERIALS SCIENCE↗