Materials Data on Ho7(CuTe4)3 by Materials Project

Abstract

Ho7Cu3Te12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.05–3.09 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.04–3.07 Å. In the third Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.07–3.09 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the sixth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.11 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 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 HoTe6 octahedra, edges with three HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.66 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.64 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.64 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share a cornercorner with one TeHo3Cu3 octahedra, corners with three TeHo3Cu2 square pyramids, edges with two equivalent TeHo3Cu3 octahedra, and edges with two equivalent TeHo3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 92°. In the second Te2- site, Te2- is bonded to three Ho3+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeHo3Cu3 octahedra. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fifth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share a cornercorner with one TeHo3Cu3 octahedra, corners with three TeHo3Cu2 square pyramids, edges with two equivalent TeHo3Cu3 octahedra, and edges with two equivalent TeHo3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 91°. In the sixth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share corners with four TeHo3Cu2 square pyramids, an edgeedge with one TeHo3Cu3 octahedra, and an edgeedge with one TeHo3Cu2 square pyramid. In the seventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the eighth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the ninth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share corners with four TeHo3Cu2 square pyramids, an edgeedge with one TeHo3Cu3 octahedra, and an edgeedge with one TeHo3Cu2 square pyramid. In the tenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the eleventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the twelfth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cu1+ atom.