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Title: Materials Data on H3CSe by Materials Project

Abstract

SeCH3 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen dimethyl diselenide molecules. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.98 Å. In the second C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. There are six inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the sixth H+0.33- site, H+0.33- ismore » bonded in a single-bond geometry to one C3+ atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one C3+ and one Se2- atom. The Se–Se bond length is 2.34 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to one C3+ and one Se2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200055
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; H3CSe; C-H-Se
OSTI Identifier:
1655319
DOI:
https://doi.org/10.17188/1655319

Citation Formats

The Materials Project. Materials Data on H3CSe by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655319.
The Materials Project. Materials Data on H3CSe by Materials Project. United States. doi:https://doi.org/10.17188/1655319
The Materials Project. 2019. "Materials Data on H3CSe by Materials Project". United States. doi:https://doi.org/10.17188/1655319. https://www.osti.gov/servlets/purl/1655319. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1655319,
title = {Materials Data on H3CSe by Materials Project},
author = {The Materials Project},
abstractNote = {SeCH3 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen dimethyl diselenide molecules. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.98 Å. In the second C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three H+0.33- and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. There are six inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. In the sixth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one C3+ and one Se2- atom. The Se–Se bond length is 2.34 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to one C3+ and one Se2- atom.},
doi = {10.17188/1655319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}