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Title: Materials Data on YNb2NO5 by Materials Project

Abstract

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent N3- and four O2- atoms to form distorted YN2O4 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent YN2O4 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are one shorter (2.32 Å) and one longer (2.37 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.29 Å. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.81 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.57 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent YN2O4 octahedra andmore » corners with four NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Nb–O bond distances ranging from 1.87–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. The Nb–N bond length is 2.07 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedral tilt angles are 47°. The Nb–N bond length is 1.90 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Nb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-782062
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; YNb2NO5; N-Nb-O-Y
OSTI Identifier:
1307623
DOI:
https://doi.org/10.17188/1307623

Citation Formats

The Materials Project. Materials Data on YNb2NO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307623.
The Materials Project. Materials Data on YNb2NO5 by Materials Project. United States. doi:https://doi.org/10.17188/1307623
The Materials Project. 2020. "Materials Data on YNb2NO5 by Materials Project". United States. doi:https://doi.org/10.17188/1307623. https://www.osti.gov/servlets/purl/1307623. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1307623,
title = {Materials Data on YNb2NO5 by Materials Project},
author = {The Materials Project},
abstractNote = {YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent N3- and four O2- atoms to form distorted YN2O4 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent YN2O4 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are one shorter (2.32 Å) and one longer (2.37 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.29 Å. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.81 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.57 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent YN2O4 octahedra and corners with four NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Nb–O bond distances ranging from 1.87–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. The Nb–N bond length is 2.07 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedral tilt angles are 47°. The Nb–N bond length is 1.90 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Nb5+ atom.},
doi = {10.17188/1307623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}