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Title: Materials Data on VH6C2ClO3 by Materials Project

Abstract

VC2H6O3Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two VC2H6O3Cl clusters. V5+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of V–O bond distances ranging from 1.61–1.82 Å. The V–Cl bond length is 2.23 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ ismore » bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three 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 distorted bent 120 degrees geometry to one V5+ and one C2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C2- atom. Cl1- is bonded in a single-bond geometry to one V5+ atom.« less

Publication Date:
Other Number(s):
mp-1193987
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; VH6C2ClO3; C-Cl-H-O-V
OSTI Identifier:
1686007
DOI:
https://doi.org/10.17188/1686007

Citation Formats

The Materials Project. Materials Data on VH6C2ClO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686007.
The Materials Project. Materials Data on VH6C2ClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1686007
The Materials Project. 2019. "Materials Data on VH6C2ClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1686007. https://www.osti.gov/servlets/purl/1686007. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1686007,
title = {Materials Data on VH6C2ClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {VC2H6O3Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two VC2H6O3Cl clusters. V5+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of V–O bond distances ranging from 1.61–1.82 Å. The V–Cl bond length is 2.23 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three 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 distorted bent 120 degrees geometry to one V5+ and one C2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C2- atom. Cl1- is bonded in a single-bond geometry to one V5+ atom.},
doi = {10.17188/1686007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}