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Title: Materials Data on FeSi6(H27C10)2 by Materials Project

Abstract

FeSi6(C10H27)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 345950-17-6 molecules. Fe is bonded in a linear geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.07 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four C atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. In the second Si site, Si is bonded to four C atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the third Si site, Si is bonded to four C atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. There are ten inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 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 distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. Inmore » the third C site, C is bonded to one Si and three H atoms to form corner-sharing 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 corner-sharing 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 distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form distorted corner-sharing 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 corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Fe and three Si atoms to form corner-sharing CFeSi3 tetrahedra. In the ninth C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one Si and three H atoms to form corner-sharing 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-1196266
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; FeSi6(H27C10)2; C-Fe-H-Si
OSTI Identifier:
1715123
DOI:
https://doi.org/10.17188/1715123

Citation Formats

The Materials Project. Materials Data on FeSi6(H27C10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715123.
The Materials Project. Materials Data on FeSi6(H27C10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1715123
The Materials Project. 2020. "Materials Data on FeSi6(H27C10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1715123. https://www.osti.gov/servlets/purl/1715123. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1715123,
title = {Materials Data on FeSi6(H27C10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeSi6(C10H27)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 345950-17-6 molecules. Fe is bonded in a linear geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.07 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four C atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. In the second Si site, Si is bonded to four C atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the third Si site, Si is bonded to four C atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. There are ten inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 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 distorted corner-sharing 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 corner-sharing 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 corner-sharing 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 distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form distorted corner-sharing 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 corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Fe and three Si atoms to form corner-sharing CFeSi3 tetrahedra. In the ninth C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one Si and three H atoms to form corner-sharing 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 = {10.17188/1715123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}