Materials Data on Lu2MgS4 by Materials Project
MgLu2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.35–2.49 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Lu–S bond distances ranging from 2.62–3.30 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form distorted edge-sharing LuS6 pentagonal pyramids. There are a spread of Lu–S bond distances ranging from 2.54–2.79 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and four Lu3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Lu3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Lu3+ 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:
- 1684526
- Report Number(s):
- mp-1232157
- Country of Publication:
- United States
- Language:
- English
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