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Title: Materials Data on CuSi2H18C9O2 by Materials Project

Abstract

CuSi2C9H18O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CuSi2C9H18O2 clusters. Cu2+ is bonded in a 4-coordinate geometry to two C+2.67- and two O2- atoms. There is one shorter (1.97 Å) and one longer (1.99 Å) Cu–C bond length. There are one shorter (2.03 Å) and one longer (2.04 Å) Cu–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four C+2.67- atoms. There is three shorter (1.87 Å) and one longer (1.88 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four C+2.67- atoms. All Si–C bond lengths are 1.87 Å. There are nine inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a 3-coordinate geometry to one Cu2+, one Si4+, and one C+2.67- atom. The C–C bond length is 1.27 Å. In the second C+2.67- site, C+2.67- is bonded in a 3-coordinate geometry to one Cu2+, one Si4+, and one C+2.67- atom. In the third C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10more » Å. In the fourth C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C+2.67- site, C+2.67- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C+2.67- atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C+2.67- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1285319
Report Number(s):
mp-698318
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CuSi2H18C9O2; C-Cu-H-O-Si

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuSi2H18C9O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285319.
Persson, Kristin, & Project, Materials. Materials Data on CuSi2H18C9O2 by Materials Project. United States. https://doi.org/10.17188/1285319
Persson, Kristin, and Project, Materials. Wed . "Materials Data on CuSi2H18C9O2 by Materials Project". United States. https://doi.org/10.17188/1285319. https://www.osti.gov/servlets/purl/1285319.
@article{osti_1285319,
title = {Materials Data on CuSi2H18C9O2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuSi2C9H18O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CuSi2C9H18O2 clusters. Cu2+ is bonded in a 4-coordinate geometry to two C+2.67- and two O2- atoms. There is one shorter (1.97 Å) and one longer (1.99 Å) Cu–C bond length. There are one shorter (2.03 Å) and one longer (2.04 Å) Cu–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four C+2.67- atoms. There is three shorter (1.87 Å) and one longer (1.88 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four C+2.67- atoms. All Si–C bond lengths are 1.87 Å. There are nine inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a 3-coordinate geometry to one Cu2+, one Si4+, and one C+2.67- atom. The C–C bond length is 1.27 Å. In the second C+2.67- site, C+2.67- is bonded in a 3-coordinate geometry to one Cu2+, one Si4+, and one C+2.67- atom. In the third C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C+2.67- site, C+2.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C+2.67- site, C+2.67- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C+2.67- atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C+2.67- atom.},
doi = {10.17188/1285319},
url = {https://www.osti.gov/biblio/1285319}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}