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Materials Data on ErAgTe2 by Materials Project

ErAgTe2 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent Te2- atoms to form ErTe6 octahedra that share corners with eight equivalent ErTe6 octahedra, corners with four equivalent AgTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and edges with four equivalent AgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Er–Te bond distances ranging from 3.03–3.16 Å. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with four equivalent AgTe4 tetrahedra, and edges with four equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ag–Te bond lengths are 2.90 Å. Te2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Er7(AgTe)2 by Materials Project

Er7(AgTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ag and two equivalent Te atoms. Both Er–Ag bond lengths are 3.01 Å. Both Er–Te bond lengths are 3.10 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.24 Å) and one longer (3.28 Å) Er–Te bond lengths. In the third Er site, Er is bonded to two equivalent Ag and three Te atoms to form a mixture of distorted edge, corner, and face-sharing ErAg2Te3 trigonal bipyramids. Both Er–Ag bond lengths are 2.97 Å. There are one shorter (3.08 Å) and two longer (3.15 Å) Er–Te bond lengths. In the fourth Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ag and one Te atom. There are two shorter (2.91 Å) and one longer (3.18 Å) Er–Ag bond lengths. The Er–Te bond length is 3.13 Å. Ag is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded to seven Er atoms to form distorted edge-sharing TeEr7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

Materials Data on ErAgTe2 by Materials Project

ErAgTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra, edges with six equivalent ErTe6 octahedra, and edges with three equivalent AgTe4 tetrahedra. There are three shorter (3.04 Å) and three longer (3.15 Å) Er–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six equivalent ErTe6 octahedra, corners with six equivalent AgTe4 tetrahedra, and edges with three equivalent ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are one shorter (2.79 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 Er3+ and one Ag1+ atom to form distorted TeEr3Ag trigonal pyramids that share corners with six equivalent TeEr3Ag3 octahedra, corners with six equivalent TeEr3Ag trigonal pyramids, and edges with three equivalent TeEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the second Te2- site, Te2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form TeEr3Ag3 octahedra that share corners with six equivalent TeEr3Ag trigonal pyramids, edges with six equivalent TeEr3Ag3 octahedra, and edges with three equivalent TeEr3Ag trigonal pyramids.

36 MATERIALS SCIENCE↗