Materials Data on CsHoSiS4 by Materials Project
CsHoSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.87 Å. Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent HoS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Ho–S bond distances ranging from 2.78–2.98 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one HoS7 pentagonal bipyramid and edges with three equivalent HoS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ho3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Ho3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and one Si4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1693042
- Report Number(s):
- mp-1193331
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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