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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Eu(Cu2As)2 by Materials Project

Eu(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent As3- atoms to form edge-sharing EuAs6 octahedra. All Eu–As bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (2.45 Å) and three longer (2.83 Å) Cu–As bond lengths. As3- is bonded in a 10-coordinate geometry to three equivalent Eu2+ and seven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Cu2As)4 by Materials Project

Ba(Cu2As)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.43 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.60 Å. As3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Cu2As)2 by Materials Project

Ca(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form edge-sharing CaAs6 octahedra. All Ca–As bond lengths are 3.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (2.46 Å) and three longer (2.81 Å) Cu–As bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.46 Å. As3- is bonded in a 10-coordinate geometry to three equivalent Ca2+ and seven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2As by Materials Project

Cu2As crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent As3- atoms to form distorted CuAs4 tetrahedra that share corners with twelve equivalent CuAs5 square pyramids, corners with four equivalent CuAs4 tetrahedra, edges with four equivalent CuAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. All Cu–As bond lengths are 2.56 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five equivalent As3- atoms to form CuAs5 square pyramids that share corners with four equivalent CuAs5 square pyramids, corners with twelve equivalent CuAs4 tetrahedra, edges with eight equivalent CuAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. There are one shorter (2.44 Å) and four longer (2.69 Å) Cu–As bond lengths. As3- is bonded in a 9-coordinate geometry to nine Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Cu2As)2 by Materials Project

K(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent As3- atoms to form distorted edge-sharing KAs6 octahedra. All K–As bond lengths are 3.37 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 1-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.50 Å) and three longer (2.76 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.44 Å. As3- is bonded in a 10-coordinate geometry to three equivalent K1+ and seven Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗