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Title: Materials Data on NaPr2OsO6 by Materials Project

Abstract

NaPr2OsO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Na–O bond distances ranging from 2.30–2.35 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.95 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There is four shorter (1.99 Å) and two longer (2.00 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Os5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Pr3+, and one Os5+ atom to form distorted corner-sharing ONaPr2Os trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Os5+ atom.

Publication Date:
Other Number(s):
mp-20009
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; NaPr2OsO6; Na-O-Os-Pr
OSTI Identifier:
1195184
DOI:
https://doi.org/10.17188/1195184

Citation Formats

The Materials Project. Materials Data on NaPr2OsO6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1195184.
The Materials Project. Materials Data on NaPr2OsO6 by Materials Project. United States. doi:https://doi.org/10.17188/1195184
The Materials Project. 2017. "Materials Data on NaPr2OsO6 by Materials Project". United States. doi:https://doi.org/10.17188/1195184. https://www.osti.gov/servlets/purl/1195184. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1195184,
title = {Materials Data on NaPr2OsO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaPr2OsO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Na–O bond distances ranging from 2.30–2.35 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.95 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There is four shorter (1.99 Å) and two longer (2.00 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Os5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Pr3+, and one Os5+ atom to form distorted corner-sharing ONaPr2Os trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Os5+ atom.},
doi = {10.17188/1195184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}