Materials Data on Hf(PS3)2 by Materials Project
Hf(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.54 Å) and four longer (2.57 Å) Hf–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hf4+ and one P4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ 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:
- 1190683
- Report Number(s):
- mp-14444
- Country of Publication:
- United States
- Language:
- English
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