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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuSbSe2 by Materials Project

CuSbSe2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent SbSe5 square pyramids, corners with four equivalent CuSe4 tetrahedra, and an edgeedge with one SbSe5 square pyramid. There are one shorter (2.41 Å) and three longer (2.44 Å) Cu–Se bond lengths. Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with eight equivalent CuSe4 tetrahedra, edges with four equivalent SbSe5 square pyramids, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.64–3.20 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Sb3+ atoms to form corner-sharing SeCu2Sb2 tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3SbSe3 by Materials Project

Cu3SbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.51–2.55 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.79 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.68 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded to four Cu1+ and one Sb3+ atom to form distorted corner-sharing SeCu4Sb trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3SbSe4 by Materials Project

Cu3SbSe4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SbSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SbSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Sb5+ is bonded to four equivalent Se2- atoms to form SbSe4 tetrahedra that share corners with twelve CuSe4 tetrahedra. All Sb–Se bond lengths are 2.64 Å. Se2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SeCu3Sb tetrahedra.

36 MATERIALS SCIENCE↗