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Title: Materials Data on SrTaNO2 by Materials Project

Abstract

SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent SrN4O8 cuboctahedra and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.73–3.07 Å. There are a spread of Sr–O bond distances ranging from 2.63–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and six O2- atoms. There are a spread of Sr–N bond distances ranging from 2.76–2.98 Å. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the third 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 2.74–2.93 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.21 Å. In the fourth 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 2.67–3.07 Å. There aremore » a spread of Sr–O bond distances ranging from 2.62–3.19 Å. 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 TaN2O4 octahedra and faces with two equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–20°. There is one shorter (1.97 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.01–2.15 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 TaN2O4 octahedra and faces with two equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are one shorter (1.99 Å) and one longer (2.01 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 2.01–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent 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 four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-755441
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:
1289990
DOI:
10.17188/1289990

Citation Formats

The Materials Project. Materials Data on SrTaNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289990.
The Materials Project. Materials Data on SrTaNO2 by Materials Project. United States. doi:10.17188/1289990.
The Materials Project. 2020. "Materials Data on SrTaNO2 by Materials Project". United States. doi:10.17188/1289990. https://www.osti.gov/servlets/purl/1289990. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1289990,
title = {Materials Data on SrTaNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent SrN4O8 cuboctahedra and faces with eight TaN2O4 octahedra. There are a spread of Sr–N bond distances ranging from 2.73–3.07 Å. There are a spread of Sr–O bond distances ranging from 2.63–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and six O2- atoms. There are a spread of Sr–N bond distances ranging from 2.76–2.98 Å. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the third 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 2.74–2.93 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.21 Å. In the fourth 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 2.67–3.07 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.19 Å. 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 TaN2O4 octahedra and faces with two equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–20°. There is one shorter (1.97 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.01–2.15 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 TaN2O4 octahedra and faces with two equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are one shorter (1.99 Å) and one longer (2.01 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 2.01–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent 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 four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ta5+ atoms.},
doi = {10.17188/1289990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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