Materials Data on P4S9 by Materials Project
P4S9 is BC8 structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of sixteen P4S9 clusters. there are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.92–2.12 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent P+4.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms.
- 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:
- 1276681
- Report Number(s):
- mp-579224
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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