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Title: Materials Data on Nb(PO3)4 by Materials Project

Abstract

Nb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.02 Å) and four longer (2.11 Å) Nb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.45–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb4+ and one P5+ atom.more » In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-757155
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; Nb(PO3)4; Nb-O-P
OSTI Identifier:
1290721
DOI:
https://doi.org/10.17188/1290721

Citation Formats

The Materials Project. Materials Data on Nb(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290721.
The Materials Project. Materials Data on Nb(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1290721
The Materials Project. 2020. "Materials Data on Nb(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1290721. https://www.osti.gov/servlets/purl/1290721. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290721,
title = {Materials Data on Nb(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.02 Å) and four longer (2.11 Å) Nb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.45–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1290721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}