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Title: Materials Data on SrTaNO2 by Materials Project

Abstract

SrTaO2N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.76 Å) and two longer (2.96 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.78–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.79 Å) and two longer (3.02 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.73–2.97 Å. There are three 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 TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both Ta–N bond lengths are 1.95 Å. There are twomore » shorter (2.03 Å) and two longer (2.20 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both Ta–N bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both Ta–N bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear 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 distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-754625
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:
1289494
DOI:
https://doi.org/10.17188/1289494

Citation Formats

The Materials Project. Materials Data on SrTaNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289494.
The Materials Project. Materials Data on SrTaNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1289494
The Materials Project. 2020. "Materials Data on SrTaNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1289494. https://www.osti.gov/servlets/purl/1289494. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289494,
title = {Materials Data on SrTaNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrTaO2N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.76 Å) and two longer (2.96 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.78–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.79 Å) and two longer (3.02 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.73–2.97 Å. There are three 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 TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both Ta–N bond lengths are 1.95 Å. There are two shorter (2.03 Å) and two longer (2.20 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both Ta–N bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both Ta–N bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear 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 distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms.},
doi = {10.17188/1289494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}