U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SiCl2O by Materials Project
Abstract
SiOCl2 is BCT5-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hexachlorocyclotrisiloxane molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. In the third Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1-more »
- Publication Date:
- Other Number(s):
- mp-23563
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cl-O-Si; SiCl2O; crystal structure
- OSTI Identifier:
- 1199595
- DOI:
- https://doi.org/10.17188/1199595
Citation Formats
Materials Data on SiCl2O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199595.
Materials Data on SiCl2O by Materials Project. United States. doi:https://doi.org/10.17188/1199595
2020.
"Materials Data on SiCl2O by Materials Project". United States. doi:https://doi.org/10.17188/1199595. https://www.osti.gov/servlets/purl/1199595. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1199595,
title = {Materials Data on SiCl2O by Materials Project},
abstractNote = {SiOCl2 is BCT5-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hexachlorocyclotrisiloxane molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. In the third Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.},
doi = {10.17188/1199595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}