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Title: Materials Data on Sc12I25 by Materials Project

Abstract

Sc12I25 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sc12I25 sheet oriented in the (1, -1, 1) direction. there are twelve inequivalent Sc+2.08+ sites. In the first Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.88–2.98 Å. In the second Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.92–3.00 Å. In the third Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.88–2.97 Å. In the fourth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.94–2.98 Å. In the fifth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.93–2.96 Å. In the sixth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bondmore » distances ranging from 2.87–2.98 Å. In the seventh Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.94–2.97 Å. In the eighth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.90–3.00 Å. In the ninth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.93–2.98 Å. In the tenth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.91–2.99 Å. In the eleventh Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.95–2.98 Å. In the twelfth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.92–2.96 Å. There are twenty-five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the tenth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twelfth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the sixteenth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the eighteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the nineteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twentieth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-first I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-second I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-third I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-685088
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; Sc12I25; I-Sc
OSTI Identifier:
1284093
DOI:
10.17188/1284093

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc12I25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284093.
Persson, Kristin, & Project, Materials. Materials Data on Sc12I25 by Materials Project. United States. doi:10.17188/1284093.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sc12I25 by Materials Project". United States. doi:10.17188/1284093. https://www.osti.gov/servlets/purl/1284093. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284093,
title = {Materials Data on Sc12I25 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc12I25 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sc12I25 sheet oriented in the (1, -1, 1) direction. there are twelve inequivalent Sc+2.08+ sites. In the first Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.88–2.98 Å. In the second Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.92–3.00 Å. In the third Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.88–2.97 Å. In the fourth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.94–2.98 Å. In the fifth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.93–2.96 Å. In the sixth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.87–2.98 Å. In the seventh Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.94–2.97 Å. In the eighth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.90–3.00 Å. In the ninth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.93–2.98 Å. In the tenth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.91–2.99 Å. In the eleventh Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.95–2.98 Å. In the twelfth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.92–2.96 Å. There are twenty-five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the tenth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twelfth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the sixteenth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the eighteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the nineteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twentieth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-first I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-second I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-third I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms.},
doi = {10.17188/1284093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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