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Title: Materials Data on Sr2TaNO3 by Materials Project

Abstract

Sr2TaO3N is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to two equivalent N3- and seven O2- atoms. Both Sr–N bond lengths are 2.73 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.88 Å. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.04 Å. There are two shorter (2.02 Å) and two longer (2.05 Å) Ta–O bond lengths. N3- is bonded to four equivalent Sr2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.

Publication Date:
Other Number(s):
mp-1218704
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; Sr2TaNO3; N-O-Sr-Ta
OSTI Identifier:
1729316
DOI:
https://doi.org/10.17188/1729316

Citation Formats

The Materials Project. Materials Data on Sr2TaNO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729316.
The Materials Project. Materials Data on Sr2TaNO3 by Materials Project. United States. doi:https://doi.org/10.17188/1729316
The Materials Project. 2020. "Materials Data on Sr2TaNO3 by Materials Project". United States. doi:https://doi.org/10.17188/1729316. https://www.osti.gov/servlets/purl/1729316. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729316,
title = {Materials Data on Sr2TaNO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2TaO3N is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to two equivalent N3- and seven O2- atoms. Both Sr–N bond lengths are 2.73 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.88 Å. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.04 Å. There are two shorter (2.02 Å) and two longer (2.05 Å) Ta–O bond lengths. N3- is bonded to four equivalent Sr2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1729316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}