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Title: Materials Data on LiPr2OsO6 by Materials Project

Abstract

LiPr2OsO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.10 Å) and four longer (2.19 Å) Li–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.77 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. 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 Li1+, three equivalent Pr3+, and one Os5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Pr3+, and one Os5+ atom to form distorted corner-sharing OLiPr2Os tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Os5+ atom.

Publication Date:
Other Number(s):
mp-12449
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; LiPr2OsO6; Li-O-Os-Pr
OSTI Identifier:
1188799
DOI:
https://doi.org/10.17188/1188799

Citation Formats

The Materials Project. Materials Data on LiPr2OsO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188799.
The Materials Project. Materials Data on LiPr2OsO6 by Materials Project. United States. doi:https://doi.org/10.17188/1188799
The Materials Project. 2020. "Materials Data on LiPr2OsO6 by Materials Project". United States. doi:https://doi.org/10.17188/1188799. https://www.osti.gov/servlets/purl/1188799. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1188799,
title = {Materials Data on LiPr2OsO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiPr2OsO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.10 Å) and four longer (2.19 Å) Li–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.77 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. 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 Li1+, three equivalent Pr3+, and one Os5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Pr3+, and one Os5+ atom to form distorted corner-sharing OLiPr2Os tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Os5+ atom.},
doi = {10.17188/1188799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}