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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on Cu3SbSe4 by Materials Project

Cu3SbSe4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.48 Å) Cu–Se bond lengths. Sb5+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.75 Å) and three longer (2.86 Å) Sb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cu1+ atoms to form corner-sharing SeCu4 tetrahedra. In the second Se2- site, Se2- is bonded to four Cu1+ atoms to form corner-sharing SeCu4 tetrahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Sb5+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Cu1+ and one Sb5+ atom to form corner-sharing SeCu3Sb tetrahedra.

36 MATERIALS SCIENCE↗