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DOE OSTI2020

Materials Data on YAgSe2 by Materials Project

YAgSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.91 Å) Y–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.91 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Y3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeY4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to two equivalent Y3+ and four equivalent Ag1+ atoms to form SeY2Ag4 octahedra that share corners with six equivalent SeY2Ag4 octahedra and edges with twelve SeY4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YAgSe2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YAgSe2 by Materials Project

YAgSe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with four equivalent YSe6 octahedra, corners with six equivalent AgSe4 trigonal pyramids, edges with four equivalent YSe6 octahedra, and edges with three equivalent AgSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Y–Se bond distances ranging from 2.87–2.91 Å. Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with six equivalent YSe6 octahedra, corners with four equivalent AgSe4 trigonal pyramids, and edges with three equivalent YSe6 octahedra. The corner-sharing octahedra tilt angles range from 27–70°. There are a spread of Ag–Se bond distances ranging from 2.72–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Y3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeY3Ag2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Y3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeY3Ag2 square pyramids.

36 MATERIALS SCIENCE↗