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DOE OSTI2020

Materials Data on HoAgSe2 by Materials Project

AgHoSe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with six equivalent AgSe4 trigonal pyramids, edges with four equivalent HoSe6 octahedra, and edges with three equivalent AgSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ho–Se bond distances ranging from 2.85–2.90 Å. Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with six equivalent HoSe6 octahedra, corners with four equivalent AgSe4 trigonal pyramids, and edges with three equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–69°. 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 Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeHo3Ag2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeHo3Ag2 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HoAgSe2 by Materials Project

AgHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.85 Å) and four longer (2.89 Å) Ho–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 HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.85 Å) and four longer (2.89 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ho3+ and two equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SeHo4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to two equivalent Ho3+ and four equivalent Ag1+ atoms to form SeHo2Ag4 octahedra that share corners with six equivalent SeHo2Ag4 octahedra and edges with twelve SeHo4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HoAgSe2 by Materials Project

AgHoSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with three equivalent AgSe5 trigonal bipyramids, edges with four equivalent HoSe6 octahedra, and edges with six equivalent AgSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ho–Se bond distances ranging from 2.84–2.90 Å. Ag1+ is bonded to five Se2- atoms to form AgSe5 trigonal bipyramids that share corners with three equivalent HoSe6 octahedra, corners with eight equivalent AgSe5 trigonal bipyramids, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Ag–Se bond distances ranging from 2.84–2.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ho3+ and two equivalent Ag1+ atoms to form SeHo3Ag2 trigonal bipyramids that share corners with three equivalent SeHo3Ag3 octahedra, corners with eight equivalent SeHo3Ag2 trigonal bipyramids, and edges with six equivalent SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second Se2- site, Se2- is bonded to three equivalent Ho3+ and three equivalent Ag1+ atoms to form SeHo3Ag3 octahedra that share corners with four equivalent SeHo3Ag3 octahedra, corners with three equivalent SeHo3Ag2 trigonal bipyramids, edges with four equivalent SeHo3Ag3 octahedra, and edges with six equivalent SeHo3Ag2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°.

36 MATERIALS SCIENCE↗