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Title: Materials Data on SrTaNO2 by Materials Project

Abstract

SrTaO2N crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with twelve SrN2O10 cuboctahedra, faces with four equivalent SrN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.72 Å. There are a spread of Sr–O bond distances ranging from 2.66–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with four equivalent SrN2O10 cuboctahedra, faces with six SrN6O6 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.96 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- and six O2- atoms to form distorted SrN6O6 cuboctahedra that share corners with twelve SrN2O10 cuboctahedra, faces with two equivalent SrN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.73–3.01 Å. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. Inmore » the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six N3- and four O2- atoms. There are four shorter (2.78 Å) and two longer (2.97 Å) Sr–N bond lengths. There are two shorter (2.77 Å) and two longer (2.90 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with six SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is one shorter (1.99 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with six SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is one shorter (1.98 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-849636
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; SrTaNO2; N-O-Sr-Ta
OSTI Identifier:
1308354
DOI:
https://doi.org/10.17188/1308354

Citation Formats

The Materials Project. Materials Data on SrTaNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308354.
The Materials Project. Materials Data on SrTaNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1308354
The Materials Project. 2020. "Materials Data on SrTaNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1308354. https://www.osti.gov/servlets/purl/1308354. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308354,
title = {Materials Data on SrTaNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrTaO2N crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with twelve SrN2O10 cuboctahedra, faces with four equivalent SrN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.72 Å. There are a spread of Sr–O bond distances ranging from 2.66–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent N3- and ten O2- atoms to form distorted SrN2O10 cuboctahedra that share corners with four equivalent SrN2O10 cuboctahedra, faces with six SrN6O6 cuboctahedra, and faces with eight TaN2O4 octahedra. Both Sr–N bond lengths are 2.96 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- and six O2- atoms to form distorted SrN6O6 cuboctahedra that share corners with twelve SrN2O10 cuboctahedra, faces with two equivalent SrN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.73–3.01 Å. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six N3- and four O2- atoms. There are four shorter (2.78 Å) and two longer (2.97 Å) Sr–N bond lengths. There are two shorter (2.77 Å) and two longer (2.90 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with six SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is one shorter (1.99 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with six SrN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is one shorter (1.98 Å) and one longer (2.01 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms.},
doi = {10.17188/1308354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}