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Title: Materials Data on La2Nb2N2O5 by Materials Project

Abstract

La2Nb2N2O5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The La–N bond length is 2.71 Å. There are a spread of La–O bond distances ranging from 2.45–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.65 Å) and one longer (2.69 Å) La–N bond lengths. There are two shorter (2.46 Å) and two longer (2.57 Å) La–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. Both Nb–N bond lengths are 2.06 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. Both Nb–N bond lengths are 2.05more » Å. There are a spread of Nb–O bond distances ranging from 1.93–2.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Nb5+ atoms to form distorted corner-sharing OLa2Nb2 tetrahedra. In the third O2- site, O2- is bonded to three equivalent La3+ and one Nb5+ atom to form distorted corner-sharing OLa3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-775929
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; La2Nb2N2O5; La-N-Nb-O
OSTI Identifier:
1303789
DOI:
https://doi.org/10.17188/1303789

Citation Formats

The Materials Project. Materials Data on La2Nb2N2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303789.
The Materials Project. Materials Data on La2Nb2N2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1303789
The Materials Project. 2020. "Materials Data on La2Nb2N2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1303789. https://www.osti.gov/servlets/purl/1303789. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1303789,
title = {Materials Data on La2Nb2N2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Nb2N2O5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The La–N bond length is 2.71 Å. There are a spread of La–O bond distances ranging from 2.45–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.65 Å) and one longer (2.69 Å) La–N bond lengths. There are two shorter (2.46 Å) and two longer (2.57 Å) La–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. Both Nb–N bond lengths are 2.06 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. Both Nb–N bond lengths are 2.05 Å. There are a spread of Nb–O bond distances ranging from 1.93–2.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb5+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Nb5+ atoms to form distorted corner-sharing OLa2Nb2 tetrahedra. In the third O2- site, O2- is bonded to three equivalent La3+ and one Nb5+ atom to form distorted corner-sharing OLa3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Nb5+ atom.},
doi = {10.17188/1303789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}