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Title: Materials Data on Ta11O2 by Materials Project

Abstract

Ta11O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Ta sites. In the first Ta site, Ta is bonded in a single-bond geometry to one O atom. The Ta–O bond length is 1.41 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four Ta atoms. There are a spread of Ta–Ta bond distances ranging from 1.87–2.51 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to two Ta and one O atom. The Ta–Ta bond length is 1.81 Å. The Ta–O bond length is 2.12 Å. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to four Ta and one O atom. There are a spread of Ta–Ta bond distances ranging from 1.79–2.63 Å. The Ta–O bond length is 2.90 Å. In the fifth Ta site, Ta is bonded in a 2-coordinate geometry to two Ta atoms. The Ta–Ta bond length is 1.86 Å. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to four Ta and one O atom. There are a spread of Ta–Ta bond distances ranging from 1.86–2.63 Å. The Ta–O bond length is 2.62more » Å. In the seventh Ta site, Ta is bonded in a 3-coordinate geometry to four Ta and one O atom. There are a spread of Ta–Ta bond distances ranging from 1.83–2.55 Å. The Ta–O bond length is 2.81 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to two Ta and one O atom. The Ta–Ta bond length is 2.47 Å. The Ta–O bond length is 1.98 Å. In the ninth Ta site, Ta is bonded in a 5-coordinate geometry to four Ta and one O atom. There are a spread of Ta–Ta bond distances ranging from 1.75–2.64 Å. The Ta–O bond length is 2.84 Å. In the tenth Ta site, Ta is bonded in a 2-coordinate geometry to four Ta atoms. The Ta–Ta bond length is 1.88 Å. In the eleventh Ta site, Ta is bonded in a distorted water-like geometry to one Ta and two O atoms. There is one shorter (1.53 Å) and one longer (2.10 Å) Ta–O bond length. In the twelfth Ta site, Ta is bonded in a distorted single-bond geometry to two O atoms. There are one shorter (1.80 Å) and one longer (2.72 Å) Ta–O bond lengths. In the thirteenth Ta site, Ta is bonded in a distorted single-bond geometry to one O atom. The Ta–O bond length is 2.23 Å. In the fourteenth Ta site, Ta is bonded in a distorted single-bond geometry to one Ta and two O atoms. There are one shorter (1.82 Å) and one longer (2.64 Å) Ta–O bond lengths. In the fifteenth Ta site, Ta is bonded in a 5-coordinate geometry to four Ta and one O atom. There are one shorter (1.83 Å) and one longer (2.52 Å) Ta–Ta bond lengths. The Ta–O bond length is 2.85 Å. In the sixteenth Ta site, Ta is bonded in a 5-coordinate geometry to four Ta and one O atom. There are one shorter (1.86 Å) and one longer (2.45 Å) Ta–Ta bond lengths. The Ta–O bond length is 2.75 Å. In the seventeenth Ta site, Ta is bonded in a 2-coordinate geometry to two Ta atoms. In the eighteenth Ta site, Ta is bonded in a 2-coordinate geometry to three Ta atoms. In the nineteenth Ta site, Ta is bonded in a distorted single-bond geometry to three Ta and one O atom. The Ta–O bond length is 2.26 Å. In the twentieth Ta site, Ta is bonded in a distorted single-bond geometry to two Ta and one O atom. The Ta–O bond length is 2.27 Å. In the twenty-first Ta site, Ta is bonded in a distorted single-bond geometry to two Ta and one O atom. The Ta–O bond length is 2.35 Å. In the twenty-second Ta site, Ta is bonded in a single-bond geometry to one O atom. The Ta–O bond length is 1.52 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted pentagonal bipyramidal geometry to seven Ta atoms. In the second O site, O is bonded in a 2-coordinate geometry to five Ta atoms. In the third O site, O is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to four Ta atoms.« less

Publication Date:
Other Number(s):
mp-673681
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; Ta11O2; O-Ta
OSTI Identifier:
1282384
DOI:
10.17188/1282384

Citation Formats

The Materials Project. Materials Data on Ta11O2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1282384.
The Materials Project. Materials Data on Ta11O2 by Materials Project. United States. doi:10.17188/1282384.
The Materials Project. 2019. "Materials Data on Ta11O2 by Materials Project". United States. doi:10.17188/1282384. https://www.osti.gov/servlets/purl/1282384. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1282384,
title = {Materials Data on Ta11O2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta11O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Ta sites. In the first Ta site, Ta is bonded in a single-bond geometry to one O atom. The Ta–O bond length is 1.41 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four Ta atoms. There are a spread of Ta–Ta bond distances ranging from 1.87–2.51 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to two Ta and one O atom. The Ta–Ta bond length is 1.81 Å. The Ta–O bond length is 2.12 Å. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to four Ta and one O atom. There are a spread of Ta–Ta bond distances ranging from 1.79–2.63 Å. The Ta–O bond length is 2.90 Å. In the fifth Ta site, Ta is bonded in a 2-coordinate geometry to two Ta atoms. The Ta–Ta bond length is 1.86 Å. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to four Ta and one O atom. There are a spread of Ta–Ta bond distances ranging from 1.86–2.63 Å. The Ta–O bond length is 2.62 Å. In the seventh Ta site, Ta is bonded in a 3-coordinate geometry to four Ta and one O atom. There are a spread of Ta–Ta bond distances ranging from 1.83–2.55 Å. The Ta–O bond length is 2.81 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to two Ta and one O atom. The Ta–Ta bond length is 2.47 Å. The Ta–O bond length is 1.98 Å. In the ninth Ta site, Ta is bonded in a 5-coordinate geometry to four Ta and one O atom. There are a spread of Ta–Ta bond distances ranging from 1.75–2.64 Å. The Ta–O bond length is 2.84 Å. In the tenth Ta site, Ta is bonded in a 2-coordinate geometry to four Ta atoms. The Ta–Ta bond length is 1.88 Å. In the eleventh Ta site, Ta is bonded in a distorted water-like geometry to one Ta and two O atoms. There is one shorter (1.53 Å) and one longer (2.10 Å) Ta–O bond length. In the twelfth Ta site, Ta is bonded in a distorted single-bond geometry to two O atoms. There are one shorter (1.80 Å) and one longer (2.72 Å) Ta–O bond lengths. In the thirteenth Ta site, Ta is bonded in a distorted single-bond geometry to one O atom. The Ta–O bond length is 2.23 Å. In the fourteenth Ta site, Ta is bonded in a distorted single-bond geometry to one Ta and two O atoms. There are one shorter (1.82 Å) and one longer (2.64 Å) Ta–O bond lengths. In the fifteenth Ta site, Ta is bonded in a 5-coordinate geometry to four Ta and one O atom. There are one shorter (1.83 Å) and one longer (2.52 Å) Ta–Ta bond lengths. The Ta–O bond length is 2.85 Å. In the sixteenth Ta site, Ta is bonded in a 5-coordinate geometry to four Ta and one O atom. There are one shorter (1.86 Å) and one longer (2.45 Å) Ta–Ta bond lengths. The Ta–O bond length is 2.75 Å. In the seventeenth Ta site, Ta is bonded in a 2-coordinate geometry to two Ta atoms. In the eighteenth Ta site, Ta is bonded in a 2-coordinate geometry to three Ta atoms. In the nineteenth Ta site, Ta is bonded in a distorted single-bond geometry to three Ta and one O atom. The Ta–O bond length is 2.26 Å. In the twentieth Ta site, Ta is bonded in a distorted single-bond geometry to two Ta and one O atom. The Ta–O bond length is 2.27 Å. In the twenty-first Ta site, Ta is bonded in a distorted single-bond geometry to two Ta and one O atom. The Ta–O bond length is 2.35 Å. In the twenty-second Ta site, Ta is bonded in a single-bond geometry to one O atom. The Ta–O bond length is 1.52 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted pentagonal bipyramidal geometry to seven Ta atoms. In the second O site, O is bonded in a 2-coordinate geometry to five Ta atoms. In the third O site, O is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to four Ta atoms.},
doi = {10.17188/1282384},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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