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Title: Materials Data on V2H28C12Cl2O7 by Materials Project

Abstract

(VC2H4O3Cl)2(CH3)4(CH2)2CH3CHO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethyl ether molecules, eight methane molecules, sixteen methane molecules, and four VC2H4O3Cl clusters. In each VC2H4O3Cl cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of V–O bond distances ranging from 1.62–2.08 Å. The V–Cl bond length is 2.28 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of V–O bond distances ranging from 1.61–2.06 Å. The V–Cl bond length is 2.29 Å. There are four inequivalent C+1.83- sites. In the first C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the third C+1.83- site, C+1.83- is bonded inmore » a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one C+1.83- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one C+1.83- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+1.83- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+1.83- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201422
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; V2H28C12Cl2O7; C-Cl-H-O-V
OSTI Identifier:
1652671
DOI:
https://doi.org/10.17188/1652671

Citation Formats

The Materials Project. Materials Data on V2H28C12Cl2O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652671.
The Materials Project. Materials Data on V2H28C12Cl2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1652671
The Materials Project. 2019. "Materials Data on V2H28C12Cl2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1652671. https://www.osti.gov/servlets/purl/1652671. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652671,
title = {Materials Data on V2H28C12Cl2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {(VC2H4O3Cl)2(CH3)4(CH2)2CH3CHO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethyl ether molecules, eight methane molecules, sixteen methane molecules, and four VC2H4O3Cl clusters. In each VC2H4O3Cl cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of V–O bond distances ranging from 1.62–2.08 Å. The V–Cl bond length is 2.28 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of V–O bond distances ranging from 1.61–2.06 Å. The V–Cl bond length is 2.29 Å. There are four inequivalent C+1.83- sites. In the first C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the third C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C+1.83- site, C+1.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.83- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one C+1.83- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one C+1.83- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+1.83- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+1.83- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom.},
doi = {10.17188/1652671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}