Materials Data on CsHo2Cu3Se5 by Materials Project

Abstract

CsHo2Cu3Se5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.67 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.83–2.94 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.93 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.48–2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four HoSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.80 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four HoSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.80 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Cu–Se bond distances ranging from 2.48–2.55 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.53 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.54 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Ho3+, and two equivalent Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the fifth Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Ho3+, and two equivalent Cu1+ atoms. In the tenth Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°.