Materials Data on H2O by Materials Project
H2O is Lonsdaleite structured and crystallizes in the hexagonal P6_3cm space group. The structure is zero-dimensional and consists of twelve water molecules. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. O2- is bonded in a water-like geometry to two H1+ 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:
- 1285628
- Report Number(s):
- mp-703459
- Country of Publication:
- United States
- Language:
- English
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