Materials Data on CsY2CuTe4 by Materials Project

Abstract

CsY2CuTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.38 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.75–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 4.07–4.23 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, corners with four equivalent CuTe4 tetrahedra, and edges with six YTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (3.04 Å) and four longer (3.08 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 four equivalent YTe6 octahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Y–Te bond lengths are 3.13 Å. In the third Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with four YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with four YTe6 octahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Y–Te bond distances ranging from 3.09–3.14 Å. In the fourth Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share a cornercorner with one YTe6 octahedra, corners with three CuTe4 tetrahedra, and edges with six YTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Y–Te bond distances ranging from 3.03–3.14 Å. In the fifth Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Y–Te bond distances ranging from 3.06–3.16 Å. In the sixth Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with three YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with four YTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Y–Te bond distances ranging from 2.98–3.18 Å. In the seventh Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with three YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Y–Te bond distances ranging from 2.99–3.26 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and a faceface with one YTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–Te bond distances ranging from 2.56–2.81 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and a faceface with one YTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–Te bond distances ranging from 2.57–2.78 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and a faceface with one YTe6 octahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Cu–Te bond distances ranging from 2.57–2.79 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Cs1+, three Y3+, and two equivalent Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+, two equivalent Y3+, and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Cs1+, three Y3+, and two equivalent Cu1+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+, two equivalent Y3+, and one Cu1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the seventh Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, three Y3+, and two equivalent Cu1+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the tenth Te2- site, Te2- is bonded to one Cs1+ and four Y3+ atoms to form distorted TeCsY4 trigonal bipyramids that share corners with three equivalent TeCsY4 trigonal bipyramids and edges with two equivalent TeCs3Y3 octahedra. In the eleventh Te2- site, Te2- is bonded to three equivalent Cs1+ and three Y3+ atoms to form distorted TeCs3Y3 octahedra that share edges with four equivalent TeCs3Y3 octahedra and edges with two equivalent TeCsY4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded to one Cs1+ and four Y3+ atoms to form a mixture of corner and edge-sharing TeCsY4 trigonal bipyramids.