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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y4CuTe8 by Materials Project

Y4CuTe8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.02–3.32 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.02–3.33 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.05–3.36 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.04–3.37 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.06–3.27 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.07–3.27 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.07–3.29 Å. In the eighth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.07–3.27 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four Te+1.75- atoms. There are a spread of Cu–Te bond distances ranging from 2.61–2.76 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted trigonal pyramidal geometry to four Te+1.75- atoms. There are a spread of Cu–Te bond distances ranging from 2.61–2.73 Å. There are sixteen inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ and two equivalent Te+1.75- atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Te–Te bond lengths. In the second Te+1.75- site, Te+1.75- is bonded in a 7-coordinate geometry to four Y3+, one Cu2+, and two equivalent Te+1.75- atoms. Both Te–Te bond lengths are 3.05 Å. In the third Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fifth Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the sixth Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the seventh Te+1.75- site, Te+1.75- is bonded in a 1-coordinate geometry to four Y3+, one Cu2+, and two equivalent Te+1.75- atoms. In the eighth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the ninth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ and two equivalent Te+1.75- atoms. In the tenth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the eleventh Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the twelfth Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the thirteenth Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the fourteenth Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the fifteenth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the sixteenth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCuTe2 by Materials Project

YCuTe2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with four equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. There are four shorter (3.11 Å) and two longer (3.16 Å) Y–Te bond lengths. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with eight equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. There are two shorter (3.05 Å) and four longer (3.09 Å) Y–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with three YTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are three shorter (2.61 Å) and one longer (2.69 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Y3+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeY3Cu2 square pyramids. In the second Te2- site, Te2- is bonded to three Y3+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeY3Cu2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CuTe)3 by Materials Project

Y(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Te2- atoms to form YTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent YTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Y–Te bond lengths are 3.09 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent YTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. There are a spread of Cu–Te bond distances ranging from 2.58–2.71 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Y3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗