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Title: Materials Data on NaSm2IrO6 by Materials Project

Abstract

NaSm2IrO6 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 IrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Na–O bond distances ranging from 2.27–2.34 Å. Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.96 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three equivalent Sm3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Sm3+, and one Ir5+ atom to form distorted corner-sharing ONaSm2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Sm3+, and one Ir5+ atom.

Publication Date:
Other Number(s):
mp-12323
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; NaSm2IrO6; Ir-Na-O-Sm
OSTI Identifier:
1188701
DOI:
10.17188/1188701

Citation Formats

The Materials Project. Materials Data on NaSm2IrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188701.
The Materials Project. Materials Data on NaSm2IrO6 by Materials Project. United States. doi:10.17188/1188701.
The Materials Project. 2020. "Materials Data on NaSm2IrO6 by Materials Project". United States. doi:10.17188/1188701. https://www.osti.gov/servlets/purl/1188701. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1188701,
title = {Materials Data on NaSm2IrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSm2IrO6 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 IrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Na–O bond distances ranging from 2.27–2.34 Å. Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.96 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three equivalent Sm3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Sm3+, and one Ir5+ atom to form distorted corner-sharing ONaSm2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Sm3+, and one Ir5+ atom.},
doi = {10.17188/1188701},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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