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Title: Materials Data on NbPO5 by Materials Project

Abstract

NbOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–O bond distances ranging from 1.90–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–23°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+more » atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556918
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; NbPO5; Nb-O-P
OSTI Identifier:
1269611
DOI:
10.17188/1269611

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NbPO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269611.
Persson, Kristin, & Project, Materials. Materials Data on NbPO5 by Materials Project. United States. doi:10.17188/1269611.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NbPO5 by Materials Project". United States. doi:10.17188/1269611. https://www.osti.gov/servlets/purl/1269611. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1269611,
title = {Materials Data on NbPO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NbOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–O bond distances ranging from 1.90–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–23°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.},
doi = {10.17188/1269611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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