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Title: Materials Data on Ta2H4O7 by Materials Project

Abstract

H4OTa2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.86–2.12 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. Both H–O bond lengths are 1.23 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one H1+ atom.more » In the fifth O2- site, O2- is bonded in a T-shaped geometry to three H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-625959
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; Ta2H4O7; H-O-Ta
OSTI Identifier:
1278524
DOI:
10.17188/1278524

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta2H4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278524.
Persson, Kristin, & Project, Materials. Materials Data on Ta2H4O7 by Materials Project. United States. doi:10.17188/1278524.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta2H4O7 by Materials Project". United States. doi:10.17188/1278524. https://www.osti.gov/servlets/purl/1278524. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278524,
title = {Materials Data on Ta2H4O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {H4OTa2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.86–2.12 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. Both H–O bond lengths are 1.23 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three H1+ atoms.},
doi = {10.17188/1278524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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