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Title: Materials Data on Ta3NO6 by Materials Project

Abstract

Ta3NO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ta–O bond distances ranging from 1.85–2.26 Å. In the fourth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with two TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are one shorter (1.95 Å) and one longer (2.21 Å) Ta–N bond lengths. There are a spread ofmore » Ta–O bond distances ranging from 1.88–2.29 Å. In the fifth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with four TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are one shorter (2.14 Å) and one longer (2.16 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.93–1.99 Å. In the sixth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with three TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are one shorter (2.00 Å) and one longer (2.33 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.86–2.08 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form distorted TaNO5 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. The Ta–N bond length is 2.25 Å. There are a spread of Ta–O bond distances ranging from 1.86–2.06 Å. In the eighth Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with four TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. Both Ta–N bond lengths are 2.05 Å. There are a spread of Ta–O bond distances ranging from 1.86–2.30 Å. In the ninth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ta–N bond lengths are 2.07 Å. There are a spread of Ta–O bond distances ranging from 1.85–2.32 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ta5+ atoms to form distorted corner-sharing NTa4 tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Ta5+ atoms. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1193678
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ta3NO6; N-O-Ta
OSTI Identifier:
1687946
DOI:
https://doi.org/10.17188/1687946

Citation Formats

The Materials Project. Materials Data on Ta3NO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687946.
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The Materials Project. Materials Data on Ta3NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1687946
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The Materials Project. 2020. "Materials Data on Ta3NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1687946. https://www.osti.gov/servlets/purl/1687946. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1687946,
title = {Materials Data on Ta3NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3NO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ta–O bond distances ranging from 1.85–2.26 Å. In the fourth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with two TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are one shorter (1.95 Å) and one longer (2.21 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.88–2.29 Å. In the fifth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with four TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are one shorter (2.14 Å) and one longer (2.16 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.93–1.99 Å. In the sixth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with three TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are one shorter (2.00 Å) and one longer (2.33 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.86–2.08 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form distorted TaNO5 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. The Ta–N bond length is 2.25 Å. There are a spread of Ta–O bond distances ranging from 1.86–2.06 Å. In the eighth Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with four TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. Both Ta–N bond lengths are 2.05 Å. There are a spread of Ta–O bond distances ranging from 1.86–2.30 Å. In the ninth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ta–N bond lengths are 2.07 Å. There are a spread of Ta–O bond distances ranging from 1.85–2.32 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ta5+ atoms to form distorted corner-sharing NTa4 tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Ta5+ atoms. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.},
doi = {10.17188/1687946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1687946
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