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Title: Materials Data on LiSm2IrO6 by Materials Project

Abstract

LiSm2IrO6 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 octahedral tilt angles are 35°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.73 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. 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 Sm3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Sm3+, and one Ir5+ atom to form distorted corner-sharing OLiSm2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Sm3+, and one Ir5+ atom.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1188459
Report Number(s):
mp-11904
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiSm2IrO6; Ir-Li-O-Sm

Citation Formats

The Materials Project. Materials Data on LiSm2IrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188459.
The Materials Project. Materials Data on LiSm2IrO6 by Materials Project. United States. https://doi.org/10.17188/1188459
The Materials Project. 2020. "Materials Data on LiSm2IrO6 by Materials Project". United States. https://doi.org/10.17188/1188459. https://www.osti.gov/servlets/purl/1188459.
@article{osti_1188459,
title = {Materials Data on LiSm2IrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSm2IrO6 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 octahedral tilt angles are 35°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.73 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. 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 Sm3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Sm3+, and one Ir5+ atom to form distorted corner-sharing OLiSm2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Sm3+, and one Ir5+ atom.},
doi = {10.17188/1188459},
url = {https://www.osti.gov/biblio/1188459}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}