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Title: Materials Data on Ta2O5 by Materials Project

Abstract

Ta2O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta2O5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.85–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.90–1.94 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 linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.

Publication Date:
Other Number(s):
mp-1218141
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; Ta2O5; O-Ta
OSTI Identifier:
1664010
DOI:
https://doi.org/10.17188/1664010

Citation Formats

The Materials Project. Materials Data on Ta2O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664010.
The Materials Project. Materials Data on Ta2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1664010
The Materials Project. 2019. "Materials Data on Ta2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1664010. https://www.osti.gov/servlets/purl/1664010. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1664010,
title = {Materials Data on Ta2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta2O5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.85–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.90–1.94 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 linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.},
doi = {10.17188/1664010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}