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Title: Materials Data on SbH11(CO)3 by Materials Project

Abstract

C3SbH9O2H2O is alpha Pu-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight water molecules and eight C3SbH9O2 clusters. In each C3SbH9O2 cluster, there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.17 Å. All C–H bond lengths are 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.17 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.13 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. Sb3- is bonded in a distorted trigonal bipyramidal geometry to three C+0.67- and two O2- atoms. There are one shorter (2.04 Å) and one longer (2.06 Å) Sb–O bond lengths. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bondedmore » in a single-bond geometry to one C+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sb3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201584
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; SbH11(CO)3; C-H-O-Sb
OSTI Identifier:
1681712
DOI:
https://doi.org/10.17188/1681712

Citation Formats

The Materials Project. Materials Data on SbH11(CO)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681712.
The Materials Project. Materials Data on SbH11(CO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1681712
The Materials Project. 2019. "Materials Data on SbH11(CO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1681712. https://www.osti.gov/servlets/purl/1681712. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1681712,
title = {Materials Data on SbH11(CO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {C3SbH9O2H2O is alpha Pu-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight water molecules and eight C3SbH9O2 clusters. In each C3SbH9O2 cluster, there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.17 Å. All C–H bond lengths are 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.17 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.13 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. Sb3- is bonded in a distorted trigonal bipyramidal geometry to three C+0.67- and two O2- atoms. There are one shorter (2.04 Å) and one longer (2.06 Å) Sb–O bond lengths. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sb3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3- atom.},
doi = {10.17188/1681712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}