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Title: Materials Data on H18WC6 by Materials Project

Abstract

WC6H18 is Ammonia-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight hexamethyl tungsten molecules. W6+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of W–C bond distances ranging from 2.13–2.21 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4-more » is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.« less

Publication Date:
Other Number(s):
mp-1203177
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; H18WC6; C-H-W
OSTI Identifier:
1745951
DOI:
https://doi.org/10.17188/1745951

Citation Formats

The Materials Project. Materials Data on H18WC6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1745951.
The Materials Project. Materials Data on H18WC6 by Materials Project. United States. doi:https://doi.org/10.17188/1745951
The Materials Project. 2019. "Materials Data on H18WC6 by Materials Project". United States. doi:https://doi.org/10.17188/1745951. https://www.osti.gov/servlets/purl/1745951. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1745951,
title = {Materials Data on H18WC6 by Materials Project},
author = {The Materials Project},
abstractNote = {WC6H18 is Ammonia-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight hexamethyl tungsten molecules. W6+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of W–C bond distances ranging from 2.13–2.21 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded in a trigonal non-coplanar geometry to one W6+ and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.},
doi = {10.17188/1745951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}