Materials Data on CsLu7Se11 by Materials Project

Abstract

CsLu7Se11 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.19 Å. There are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Lu–Se bond distances ranging from 2.78–2.84 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Lu–Se bond distances ranging from 2.73–2.91 Å. In the third Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Lu–Se bond distances ranging from 2.73–2.94 Å. In the fourth Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–Se bond distances ranging from 2.78–2.86 Å. In the fifth Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–52°. There are a spread of Lu–Se bond distances ranging from 2.72–2.86 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Lu3+ atoms. In the third Se2- site, Se2- is bonded to five Lu3+ atoms to form edge-sharing SeLu5 square pyramids. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and four Lu3+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Lu3+ atoms.