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Title: Materials Data on LiNd2IrO6 by Materials Project

Abstract

LiNd2IrO6 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 32–33°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 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 32–33°. There are a spread of Ir–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nd3+, and one Ir5+ atom to form distorted corner-sharing OLiNd2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Ir5+ atom.

Publication Date:
Other Number(s):
mp-11905
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; LiNd2IrO6; Ir-Li-Nd-O
OSTI Identifier:
1188460
DOI:
https://doi.org/10.17188/1188460

Citation Formats

The Materials Project. Materials Data on LiNd2IrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188460.
The Materials Project. Materials Data on LiNd2IrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1188460
The Materials Project. 2020. "Materials Data on LiNd2IrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1188460. https://www.osti.gov/servlets/purl/1188460. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1188460,
title = {Materials Data on LiNd2IrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNd2IrO6 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 32–33°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 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 32–33°. There are a spread of Ir–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nd3+, and one Ir5+ atom to form distorted corner-sharing OLiNd2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Ir5+ atom.},
doi = {10.17188/1188460},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}