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Title: Materials Data on Si5(H2Cl)4 by Materials Project

Abstract

Si5(H2Cl)4 is Protactinium structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two Si5(H2Cl)4 clusters. there are two inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a tetrahedral geometry to four equivalent Si+0.80- atoms. All Si–Si bond lengths are 2.38 Å. In the second Si+0.80- site, Si+0.80- is bonded in a trigonal non-coplanar geometry to one Si+0.80-, two H1+, and one Cl1- atom. Both Si–H bond lengths are 1.49 Å. The Si–Cl bond length is 2.10 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si+0.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si+0.80- atom. Cl1- is bonded in a single-bond geometry to one Si+0.80- atom.

Publication Date:
Other Number(s):
mp-1188581
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si5(H2Cl)4; Cl-H-Si
OSTI Identifier:
1722498
DOI:
https://doi.org/10.17188/1722498

Citation Formats

The Materials Project. Materials Data on Si5(H2Cl)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722498.
The Materials Project. Materials Data on Si5(H2Cl)4 by Materials Project. United States. doi:https://doi.org/10.17188/1722498
The Materials Project. 2020. "Materials Data on Si5(H2Cl)4 by Materials Project". United States. doi:https://doi.org/10.17188/1722498. https://www.osti.gov/servlets/purl/1722498. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1722498,
title = {Materials Data on Si5(H2Cl)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Si5(H2Cl)4 is Protactinium structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two Si5(H2Cl)4 clusters. there are two inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a tetrahedral geometry to four equivalent Si+0.80- atoms. All Si–Si bond lengths are 2.38 Å. In the second Si+0.80- site, Si+0.80- is bonded in a trigonal non-coplanar geometry to one Si+0.80-, two H1+, and one Cl1- atom. Both Si–H bond lengths are 1.49 Å. The Si–Cl bond length is 2.10 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si+0.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si+0.80- atom. Cl1- is bonded in a single-bond geometry to one Si+0.80- atom.},
doi = {10.17188/1722498},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}