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7 records
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 Cu7As6Se13 by Materials Project

Cu7As6Se13 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cu+1.71+ sites. In the first Cu+1.71+ site, Cu+1.71+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with three equivalent AsSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. In the second Cu+1.71+ site, Cu+1.71+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with three equivalent AsSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.47 Å. In the third Cu+1.71+ site, Cu+1.71+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.48 Å) and three longer (2.52 Å) Cu–Se bond lengths. There are two inequivalent As+2.33+ sites. In the first As+2.33+ site, As+2.33+ is bonded to four Se2- atoms to form distorted AsSe4 trigonal pyramids that share corners with six CuSe4 tetrahedra and corners with two equivalent AsSe4 trigonal pyramids. There are a spread of As–Se bond distances ranging from 2.41–3.05 Å. In the second As+2.33+ site, As+2.33+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.44–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.71+ and two equivalent As+2.33+ atoms to form distorted corner-sharing SeCu2As2 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.71+ and two As+2.33+ atoms. In the third Se2- site, Se2- is bonded to three Cu+1.71+ and one As+2.33+ atom to form distorted corner-sharing SeCu3As tetrahedra. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cu+1.71+ and two As+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cu+1.71+ atoms.

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 Cu3AsSe4 by Materials Project

Cu3AsSe4 is Lavarevi\'{c}ite-like structured and crystallizes in the triclinic P1 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 CuSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.40 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.40 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with twelve CuSe4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SeCu3As tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SeCu3As tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SeCu3As 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↗
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↗