Materials Data on SiHC3O by Materials Project
SiC3HO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four (dimethylsilyl)methanol molecules and eight SiC3HO clusters. In four of the SiC3HO clusters, Si4+ is bonded in a 4-coordinate geometry to three C1- and one H1+ atom. There are a spread of Si–C bond distances ranging from 1.80–1.86 Å. The Si–H bond length is 1.48 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 2-coordinate geometry to one Si4+ and one C1- atom. The C–C bond length is 1.29 Å. In the second C1- site, C1- is bonded in a 2-coordinate geometry to one Si4+ and one C1- atom. In the third C1- site, C1- is bonded in a linear geometry to one Si4+ and one O2- atom. The C–O bond length is 1.17 Å. H1+ is bonded in a single-bond geometry to one Si4+ atom. O2- is bonded in a single-bond geometry to one C1- atom. In four of the SiC3HO clusters, Si4+ is bonded in a rectangular see-saw-like geometry to three C1- and one H1+ atom. There are a spread of Si–C bond distances ranging from 1.83–1.85 Å. The Si–H bond length is 1.48 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 2-coordinate geometry to one Si4+ and one C1- atom. The C–C bond length is 1.29 Å. In the second C1- site, C1- is bonded in a 2-coordinate geometry to one Si4+ and one C1- atom. In the third C1- site, C1- is bonded in a distorted linear geometry to one Si4+ and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in a single-bond geometry to one Si4+ atom. O2- is bonded in a single-bond geometry to one C1- atom.
- 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:
- 1285370
- Report Number(s):
- mp-698558
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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