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Title: Materials Data on Sc(HO)3 by Materials Project

Abstract

Sc(OH)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Sc–O bond distances ranging from 2.12–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sc3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626193
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; Sc(HO)3; H-O-Sc
OSTI Identifier:
1278578
DOI:
10.17188/1278578

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc(HO)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278578.
Persson, Kristin, & Project, Materials. Materials Data on Sc(HO)3 by Materials Project. United States. doi:10.17188/1278578.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sc(HO)3 by Materials Project". United States. doi:10.17188/1278578. https://www.osti.gov/servlets/purl/1278578. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278578,
title = {Materials Data on Sc(HO)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc(OH)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Sc–O bond distances ranging from 2.12–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sc3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom.},
doi = {10.17188/1278578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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