Materials Data on Yb(HoSe2)2 by Materials Project
Yb(HoSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with eight HoSe6 octahedra, edges with five HoSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Yb–Se bond distances ranging from 2.98–3.15 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three equivalent HoSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with six HoSe6 octahedra, and an edgeedge with one YbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ho–Se bond distances ranging from 2.84–2.93 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three equivalent HoSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with four HoSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ho–Se bond distances ranging from 2.84–2.89 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2Ho3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and three Ho3+ atoms to form SeYb2Ho3 square pyramids that share corners with two equivalent SeYb3Ho2 square pyramids, corners with two equivalent SeYb2Ho3 trigonal bipyramids, edges with five SeYb2Ho3 square pyramids, and edges with three equivalent SeYb2Ho3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to three equivalent Yb2+ and two equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SeYb3Ho2 square pyramids. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1655808
- Report Number(s):
- mp-1194224
- Country of Publication:
- United States
- Language:
- English
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