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Title: Materials Data on LaZrNO2 by Materials Project

Abstract

LaZrNO2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six equivalent O2- atoms. There are one shorter (2.36 Å) and one longer (2.55 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.97 Å. Zr4+ is bonded to two equivalent N3- and four equivalent O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. Both Zr–N bond lengths are 2.18 Å. There are two shorter (2.15 Å) and two longer (2.16 Å) Zr–O bond lengths. N3- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form distorted corner-sharing NLa2Zr2 tetrahedra. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Zr4+ atoms.

Publication Date:
Other Number(s):
mp-1222900
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; LaZrNO2; La-N-O-Zr
OSTI Identifier:
1685835
DOI:
https://doi.org/10.17188/1685835

Citation Formats

The Materials Project. Materials Data on LaZrNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685835.
The Materials Project. Materials Data on LaZrNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1685835
The Materials Project. 2020. "Materials Data on LaZrNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1685835. https://www.osti.gov/servlets/purl/1685835. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685835,
title = {Materials Data on LaZrNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LaZrNO2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six equivalent O2- atoms. There are one shorter (2.36 Å) and one longer (2.55 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.97 Å. Zr4+ is bonded to two equivalent N3- and four equivalent O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. Both Zr–N bond lengths are 2.18 Å. There are two shorter (2.15 Å) and two longer (2.16 Å) Zr–O bond lengths. N3- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form distorted corner-sharing NLa2Zr2 tetrahedra. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1685835},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}