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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuAsSe2 by Materials Project

CuAsSe2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.58 Å) Cu–Se bond lengths. As3+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.59 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu1+ and one As3+ atom to form corner-sharing SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to one Cu1+ and three equivalent As3+ atoms to form corner-sharing SeCuAs3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsSe2 by Materials Project

CuAsSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent AsSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. As3+ is bonded to four equivalent Se2- atoms to form AsSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All As–Se bond lengths are 2.64 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent As3+ atoms to form corner-sharing SeCu2As2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsSe2 by Materials Project

CuAsSe2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent AsSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. As3+ is bonded to four equivalent Se2- atoms to form AsSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All As–Se bond lengths are 2.64 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent As3+ atoms to form corner-sharing SeCu2As2 tetrahedra.

36 MATERIALS SCIENCE↗