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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuAsS by Materials Project

CuAsS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu3+ is bonded to one As1- and three equivalent S2- atoms to form CuAsS3 tetrahedra that share a cornercorner with one SCu3As tetrahedra and corners with six equivalent CuAsS3 tetrahedra. The Cu–As bond length is 2.41 Å. All Cu–S bond lengths are 2.30 Å. As1- is bonded in a 2-coordinate geometry to one Cu3+, two equivalent As1-, and one S2- atom. Both As–As bond lengths are 2.55 Å. The As–S bond length is 2.30 Å. S2- is bonded to three equivalent Cu3+ and one As1- atom to form SCu3As tetrahedra that share a cornercorner with one CuAsS3 tetrahedra and corners with six equivalent SCu3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsSe by Materials Project

CuAsSe crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.38 Å. There are one shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. In the second Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.39 Å. There are two shorter (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. In the third Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.39 Å. There are two shorter (2.41 Å) and one longer (2.42 Å) Cu–Se bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a 2-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. There are one shorter (2.53 Å) and one longer (2.60 Å) As–As bond lengths. The As–Se bond length is 2.45 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. The As–As bond length is 2.56 Å. The As–Se bond length is 2.45 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. The As–As bond length is 2.56 Å. The As–Se bond length is 2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra. In the third Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsSe by Materials Project

CuAsSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu3+ is bonded to one As1- and three equivalent Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six equivalent CuAsSe3 tetrahedra. The Cu–As bond length is 2.40 Å. All Cu–Se bond lengths are 2.43 Å. As1- is bonded in a 4-coordinate geometry to one Cu3+, two equivalent As1-, and one Se2- atom. Both As–As bond lengths are 2.57 Å. The As–Se bond length is 2.46 Å. Se2- is bonded to three equivalent Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six equivalent SeCu3As tetrahedra.

36 MATERIALS SCIENCE↗