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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on DyCuSe2 by Materials Project

DyCuSe2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent DySe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.81 Å) and three longer (2.95 Å) Dy–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent DySe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SeDy3Cu3 octahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(CuSe)3 by Materials Project

Dy(CuSe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Se2- atoms to form DySe6 octahedra that share corners with twelve equivalent CuSe4 tetrahedra, edges with three equivalent DySe6 octahedra, and edges with six equivalent CuSe4 tetrahedra. There are three shorter (2.87 Å) and three longer (2.88 Å) Dy–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent DySe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with two equivalent DySe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Cu–Se bond distances ranging from 2.42–2.52 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Dy3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3CuSe6 by Materials Project

Dy3CuSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.78–3.10 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.10 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–3.17 Å. Cu3+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.53 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Dy3+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted corner-sharing SeDy4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Dy3+ and two equivalent Cu3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Dy3+ and one Cu3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Dy3+ and one Se2- atom. The Se–Se bond length is 2.46 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Dy3+ and one Se2- atom.

36 MATERIALS SCIENCE↗