Materials Data on LiAl(PS3)2 by Materials Project
LiAl(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiAl(PS3)2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent AlS6 octahedra. There are a spread of Li–S bond distances ranging from 2.67–2.71 Å. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Al–S bond distances ranging from 2.43–2.48 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P4+ atom.
- 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:
- 1656033
- Report Number(s):
- mp-1188124
- Country of Publication:
- United States
- Language:
- English
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