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Title: Materials Data on SrTaNO2 by Materials Project

Abstract

SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.10 Å. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.02 Å. There are a spread of Sr–O bond distances ranging from 2.56–3.28 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There is one shorter (1.94 Å) and one longer (2.02 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.20 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There is onemore » shorter (1.94 Å) and one longer (2.03 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.01–2.17 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 3-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-756088
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; SrTaNO2; N-O-Sr-Ta
OSTI Identifier:
1290342
DOI:
https://doi.org/10.17188/1290342

Citation Formats

The Materials Project. Materials Data on SrTaNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290342.
The Materials Project. Materials Data on SrTaNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1290342
The Materials Project. 2020. "Materials Data on SrTaNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1290342. https://www.osti.gov/servlets/purl/1290342. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290342,
title = {Materials Data on SrTaNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.10 Å. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.02 Å. There are a spread of Sr–O bond distances ranging from 2.56–3.28 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There is one shorter (1.94 Å) and one longer (2.02 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.20 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There is one shorter (1.94 Å) and one longer (2.03 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.01–2.17 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 3-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms.},
doi = {10.17188/1290342},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}