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Title: Materials Data on Ta6Br12ClO15 by Materials Project

Abstract

(TaO)6(O2)3ClO3(Br)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules, six hydrogen peroxide molecules, twelve oxotantalum molecules, and two ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one O2- and one Cl1- atom. The O–O bond length is 1.31 Å. The O–Cl bond length is 2.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.33 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Cl1- is bonded in a distorted single-bond geometry to one O2- atom.

Publication Date:
Other Number(s):
mp-1197072
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; Ta6Br12ClO15; Br-Cl-O-Ta
OSTI Identifier:
1652171
DOI:
https://doi.org/10.17188/1652171

Citation Formats

The Materials Project. Materials Data on Ta6Br12ClO15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652171.
The Materials Project. Materials Data on Ta6Br12ClO15 by Materials Project. United States. doi:https://doi.org/10.17188/1652171
The Materials Project. 2020. "Materials Data on Ta6Br12ClO15 by Materials Project". United States. doi:https://doi.org/10.17188/1652171. https://www.osti.gov/servlets/purl/1652171. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1652171,
title = {Materials Data on Ta6Br12ClO15 by Materials Project},
author = {The Materials Project},
abstractNote = {(TaO)6(O2)3ClO3(Br)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules, six hydrogen peroxide molecules, twelve oxotantalum molecules, and two ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one O2- and one Cl1- atom. The O–O bond length is 1.31 Å. The O–Cl bond length is 2.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.33 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Cl1- is bonded in a distorted single-bond geometry to one O2- atom.},
doi = {10.17188/1652171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}