Materials Data on Sr(LuS2)2 by Materials Project
SrLu2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.27 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–S bond distances ranging from 2.66–2.73 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–S bond distances ranging from 2.65–2.73 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Lu3 trigonal bipyramids.
- 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:
- 1723988
- Report Number(s):
- mp-1192751
- Country of Publication:
- United States
- Language:
- English
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