DOI: 10.17188/1695815
title: Materials Data on Y7(CuTe4)3 by Materials Project

description: Y7Cu3Te12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Y3+ sites. In the first 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, edges with seven YTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Te bond distances ranging from 3.04–3.12 Å. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing YTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Te bond distances ranging from 3.05–3.10 Å. In the third 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, edges with seven YTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Te bond distances ranging from 3.06–3.12 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, edges with seven YTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Te bond distances ranging from 3.06–3.14 Å. In the fifth 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, edges with seven YTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Te bond distances ranging from 3.06–3.12 Å. In the sixth 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, edges with seven YTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Te bond distances ranging from 3.05–3.14 Å. In the seventh 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, edges with seven YTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Te bond distances ranging from 3.07–3.13 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 six YTe6 octahedra, edges with three YTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Cu–Te bond distances ranging from 2.59–2.70 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six YTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three YTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Cu–Te bond distances ranging from 2.60–2.66 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six YTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three YTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Cu–Te bond distances ranging from 2.61–2.66 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Y3+ and two Cu1+ atoms to form distorted TeY3Cu2 square pyramids that share a cornercorner with one TeY3Cu3 octahedra, corners with three TeY3Cu2 square pyramids, edges with two equivalent TeY3Cu3 octahedra, and edges with two equivalent TeY3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 92°. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third Te2- site, Te2- is bonded to three Y3+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeY3Cu3 octahedra. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the fifth Te2- site, Te2- is bonded to three Y3+ and two Cu1+ atoms to form distorted TeY3Cu2 square pyramids that share a cornercorner with one TeY3Cu3 octahedra, corners with three TeY3Cu2 square pyramids, edges with two equivalent TeY3Cu3 octahedra, and edges with two equivalent TeY3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 92°. In the sixth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the seventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the eighth Te2- site, Te2- is bonded to three Y3+ and two Cu1+ atoms to form distorted TeY3Cu2 square pyramids that share corners with four TeY3Cu2 square pyramids, an edgeedge with one TeY3Cu3 octahedra, and an edgeedge with one TeY3Cu2 square pyramid. In the ninth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the tenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Y3+ and one Cu1+ atom. In the eleventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the twelfth Te2- site, Te2- is bonded to three Y3+ and two Cu1+ atoms to form distorted TeY3Cu2 square pyramids that share corners with four TeY3Cu2 square pyramids, an edgeedge with one TeY3Cu3 octahedra, and an edgeedge with one TeY3Cu2 square pyramid.