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DOE OSTI2020

Materials Data on YAgTe2 by Materials Project

YAgTe2 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Te2- atoms to form YTe6 octahedra that share corners with eight equivalent YTe6 octahedra, corners with four equivalent AgTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent AgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Y–Te bond distances ranging from 3.04–3.18 Å. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent YTe6 octahedra, corners with four equivalent AgTe4 tetrahedra, and edges with four equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ag–Te bond lengths are 2.91 Å. Te2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y6AgTe2 by Materials Project

Y6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Y–Ag bond lengths are 3.10 Å. The Y–Te bond length is 3.29 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to three equivalent Ag and two equivalent Te atoms. There are two shorter (3.10 Å) and one longer (3.24 Å) Y–Ag bond lengths. Both Y–Te bond lengths are 3.18 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Ag and one Te atom. The Y–Ag bond length is 3.42 Å. The Y–Te bond length is 3.16 Å. In the fourth Y site, Y is bonded to two equivalent Ag and three Te atoms to form distorted edge-sharing YAg2Te3 square pyramids. Both Y–Ag bond lengths are 3.03 Å. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Y–Ag bond length is 3.76 Å. There are a spread of Y–Te bond distances ranging from 3.10–3.38 Å. In the sixth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. All Y–Te bond lengths are 3.14 Å. Ag is bonded in a 9-coordinate geometry to nine Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YAgTe2 by Materials Project

YAgTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra, edges with six equivalent YTe6 octahedra, and edges with three equivalent AgTe4 tetrahedra. There are three shorter (3.08 Å) and three longer (3.17 Å) Y–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six equivalent YTe6 octahedra, corners with six equivalent AgTe4 tetrahedra, and edges with three equivalent YTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are one shorter (2.80 Å) and three longer (2.83 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Y3+ and one Ag1+ atom to form distorted TeY3Ag trigonal pyramids that share corners with six equivalent TeY3Ag3 octahedra, corners with six equivalent TeY3Ag trigonal pyramids, and edges with three equivalent TeY3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the second Te2- site, Te2- is bonded to three equivalent Y3+ and three equivalent Ag1+ atoms to form TeY3Ag3 octahedra that share corners with six equivalent TeY3Ag trigonal pyramids, edges with six equivalent TeY3Ag3 octahedra, and edges with three equivalent TeY3Ag trigonal pyramids.

36 MATERIALS SCIENCE↗