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Title: Materials Data on Si10(H3C)19 by Materials Project

Abstract

Si5(CH3)9(Si(CH3)2)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten dimethylsilane molecules and two Si5(CH3)9 clusters. In each Si5(CH3)9 cluster, there are five inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to one Si and one C atom. The Si–Si bond length is 2.48 Å. The Si–C bond length is 1.92 Å. In the second Si site, Si is bonded to four Si atoms to form SiSi4 tetrahedra that share corners with nine CSiH3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.47 Å. In the third Si site, Si is bonded in a water-like geometry to one Si and two C atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the fourth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. All Si–C bond lengths are 1.89 Å. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. There are nine inequivalent C sites.more » In the first C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and a cornercorner with one CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and a cornercorner with one CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are twenty-seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom.« less

Publication Date:
Other Number(s):
mp-1196075
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; Si10(H3C)19; C-H-Si
OSTI Identifier:
1752879
DOI:
https://doi.org/10.17188/1752879

Citation Formats

The Materials Project. Materials Data on Si10(H3C)19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752879.
The Materials Project. Materials Data on Si10(H3C)19 by Materials Project. United States. doi:https://doi.org/10.17188/1752879
The Materials Project. 2020. "Materials Data on Si10(H3C)19 by Materials Project". United States. doi:https://doi.org/10.17188/1752879. https://www.osti.gov/servlets/purl/1752879. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1752879,
title = {Materials Data on Si10(H3C)19 by Materials Project},
author = {The Materials Project},
abstractNote = {Si5(CH3)9(Si(CH3)2)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten dimethylsilane molecules and two Si5(CH3)9 clusters. In each Si5(CH3)9 cluster, there are five inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to one Si and one C atom. The Si–Si bond length is 2.48 Å. The Si–C bond length is 1.92 Å. In the second Si site, Si is bonded to four Si atoms to form SiSi4 tetrahedra that share corners with nine CSiH3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.47 Å. In the third Si site, Si is bonded in a water-like geometry to one Si and two C atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the fourth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. All Si–C bond lengths are 1.89 Å. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. There are nine inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and a cornercorner with one CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and a cornercorner with one CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are twenty-seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom.},
doi = {10.17188/1752879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}