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Title: Materials Data on KNaPrNbO5 by Materials Project

Abstract

KNaPrNbO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.92 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids. There are one shorter (2.31 Å) and four longer (2.34 Å) Na–O bond lengths. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.52 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (1.99 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Pr3+, and one Nb5+ atom. In the second O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OK4NaNb octahedra. The corner-sharing octahedral tilt angles are 11°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558317
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; KNaPrNbO5; K-Na-Nb-O-Pr
OSTI Identifier:
1270277
DOI:
10.17188/1270277

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KNaPrNbO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270277.
Persson, Kristin, & Project, Materials. Materials Data on KNaPrNbO5 by Materials Project. United States. doi:10.17188/1270277.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KNaPrNbO5 by Materials Project". United States. doi:10.17188/1270277. https://www.osti.gov/servlets/purl/1270277. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1270277,
title = {Materials Data on KNaPrNbO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KNaPrNbO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.92 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids. There are one shorter (2.31 Å) and four longer (2.34 Å) Na–O bond lengths. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.52 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (1.99 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Pr3+, and one Nb5+ atom. In the second O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OK4NaNb octahedra. The corner-sharing octahedral tilt angles are 11°.},
doi = {10.17188/1270277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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