U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PuSi6H54(C6N)3 by Materials Project
Abstract
PuSi6H54(C6N)3 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of two schembl9738935 molecules. Pu is bonded in a trigonal planar geometry to three equivalent N atoms. All Pu–N bond lengths are 2.30 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.74 Å. In the second Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. The Si–N bond length is 1.73 Å. There are six 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. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second 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 third C site, C is bonded to one Si and three H atomsmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-686427
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; PuSi6H54(C6N)3; C-H-N-Pu-Si
- OSTI Identifier:
- 1284333
- DOI:
- https://doi.org/10.17188/1284333
Citation Formats
The Materials Project. Materials Data on PuSi6H54(C6N)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1284333.
The Materials Project. Materials Data on PuSi6H54(C6N)3 by Materials Project. United States. doi:https://doi.org/10.17188/1284333
The Materials Project. 2019.
"Materials Data on PuSi6H54(C6N)3 by Materials Project". United States. doi:https://doi.org/10.17188/1284333. https://www.osti.gov/servlets/purl/1284333. Pub date:Wed Oct 23 00:00:00 EDT 2019
@article{osti_1284333,
title = {Materials Data on PuSi6H54(C6N)3 by Materials Project},
author = {The Materials Project},
abstractNote = {PuSi6H54(C6N)3 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of two schembl9738935 molecules. Pu is bonded in a trigonal planar geometry to three equivalent N atoms. All Pu–N bond lengths are 2.30 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.74 Å. In the second Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. The Si–N bond length is 1.73 Å. There are six 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. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second 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 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 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 corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. N is bonded in a trigonal planar geometry to one Pu and two Si atoms. There are eighteen 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.},
doi = {10.17188/1284333},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Oct 23 00:00:00 EDT 2019},
month = {Wed Oct 23 00:00:00 EDT 2019}
}
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