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Title: Materials Data on Na(ScI3)2 by Materials Project

Abstract

Na(ScI3)2 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with six equivalent ScI6 octahedra and edges with three equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (3.25 Å) and three longer (3.29 Å) Na–I bond lengths. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Sc–I bond lengths are 2.93 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share edges with three equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. There are three shorter (2.93 Å) and three longer (2.94 Å) Sc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms. In the second I1- site, I1- is bonded in a distortedmore » T-shaped geometry to one Na1+ and two Sc+2.50+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-36235
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; Na(ScI3)2; I-Na-Sc
OSTI Identifier:
1207152
DOI:
10.17188/1207152

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na(ScI3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207152.
Persson, Kristin, & Project, Materials. Materials Data on Na(ScI3)2 by Materials Project. United States. doi:10.17188/1207152.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na(ScI3)2 by Materials Project". United States. doi:10.17188/1207152. https://www.osti.gov/servlets/purl/1207152. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207152,
title = {Materials Data on Na(ScI3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na(ScI3)2 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with six equivalent ScI6 octahedra and edges with three equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (3.25 Å) and three longer (3.29 Å) Na–I bond lengths. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Sc–I bond lengths are 2.93 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share edges with three equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. There are three shorter (2.93 Å) and three longer (2.94 Å) Sc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms.},
doi = {10.17188/1207152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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