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Title: Materials Data on Na3PrV2O8 by Materials Project

Abstract

Na3PrV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.17 Å) and six longer (3.03 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.91 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Pr–O bond lengths are 2.35 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.68 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom.

Publication Date:
Other Number(s):
mp-1210277
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; Na3PrV2O8; Na-O-Pr-V
OSTI Identifier:
1749349
DOI:
https://doi.org/10.17188/1749349

Citation Formats

The Materials Project. Materials Data on Na3PrV2O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749349.
The Materials Project. Materials Data on Na3PrV2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1749349
The Materials Project. 2020. "Materials Data on Na3PrV2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1749349. https://www.osti.gov/servlets/purl/1749349. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749349,
title = {Materials Data on Na3PrV2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3PrV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.17 Å) and six longer (3.03 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.91 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Pr–O bond lengths are 2.35 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.68 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom.},
doi = {10.17188/1749349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}