DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on H13C2Cl3O8 by Materials Project

Abstract

CH7O5CCl3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two chloroform molecules, six water molecules, and two CH7O5 clusters. In each CH7O5 cluster, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the sixth H1+ site, H1+ is bondedmore » in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1203272
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; H13C2Cl3O8; C-Cl-H-O
OSTI Identifier:
1686000
DOI:
https://doi.org/10.17188/1686000

Citation Formats

The Materials Project. Materials Data on H13C2Cl3O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686000.
The Materials Project. Materials Data on H13C2Cl3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1686000
The Materials Project. 2019. "Materials Data on H13C2Cl3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1686000. https://www.osti.gov/servlets/purl/1686000. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1686000,
title = {Materials Data on H13C2Cl3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {CH7O5CCl3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two chloroform molecules, six water molecules, and two CH7O5 clusters. In each CH7O5 cluster, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.},
doi = {10.17188/1686000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}