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Title: Materials Data on BaNb7(P2O11)3 by Materials Project

Abstract

BaNb7P6O33 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent NbO6 octahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.89 Å) and six longer (3.25 Å) Ba–O bond lengths. There are two inequivalent Nb+4.86+ sites. In the first Nb+4.86+ site, Nb+4.86+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–36°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the second Nb+4.86+ site, Nb+4.86+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Nb–O bond lengths are 2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nb+4.86+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.86+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.86+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.86+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.86+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Nb+4.86+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-555620
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; BaNb7(P2O11)3; Ba-Nb-O-P
OSTI Identifier:
1268911
DOI:
10.17188/1268911

Citation Formats

The Materials Project. Materials Data on BaNb7(P2O11)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268911.
The Materials Project. Materials Data on BaNb7(P2O11)3 by Materials Project. United States. doi:10.17188/1268911.
The Materials Project. 2020. "Materials Data on BaNb7(P2O11)3 by Materials Project". United States. doi:10.17188/1268911. https://www.osti.gov/servlets/purl/1268911. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268911,
title = {Materials Data on BaNb7(P2O11)3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNb7P6O33 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent NbO6 octahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.89 Å) and six longer (3.25 Å) Ba–O bond lengths. There are two inequivalent Nb+4.86+ sites. In the first Nb+4.86+ site, Nb+4.86+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–36°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the second Nb+4.86+ site, Nb+4.86+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Nb–O bond lengths are 2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nb+4.86+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.86+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.86+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.86+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.86+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Nb+4.86+, and one P5+ atom.},
doi = {10.17188/1268911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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