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Title: Materials Data on LiPr2IrO6 by Materials Project

Abstract

LiPr2IrO6 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 IrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.75 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ir–O bond lengths. 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 Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Pr3+, and one Ir5+ atom to form distorted corner-sharing OLiPr2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ir5+ atom.

Publication Date:
Other Number(s):
mp-11906
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; LiPr2IrO6; Ir-Li-O-Pr
OSTI Identifier:
1188461
DOI:
https://doi.org/10.17188/1188461

Citation Formats

The Materials Project. Materials Data on LiPr2IrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188461.
The Materials Project. Materials Data on LiPr2IrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1188461
The Materials Project. 2020. "Materials Data on LiPr2IrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1188461. https://www.osti.gov/servlets/purl/1188461. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1188461,
title = {Materials Data on LiPr2IrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiPr2IrO6 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 IrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.75 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ir–O bond lengths. 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 Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Pr3+, and one Ir5+ atom to form distorted corner-sharing OLiPr2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ir5+ atom.},
doi = {10.17188/1188461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}