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Title: Materials Data on ScHO2 by Materials Project

Abstract

ScOOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two ScOOH sheets oriented in the (0, 1, 0) direction. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.09–2.17 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 trigonal pyramids. 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-625150
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; ScHO2; H-O-Sc
OSTI Identifier:
1278311
DOI:
10.17188/1278311

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ScHO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278311.
Persson, Kristin, & Project, Materials. Materials Data on ScHO2 by Materials Project. United States. doi:10.17188/1278311.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ScHO2 by Materials Project". United States. doi:10.17188/1278311. https://www.osti.gov/servlets/purl/1278311. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1278311,
title = {Materials Data on ScHO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ScOOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two ScOOH sheets oriented in the (0, 1, 0) direction. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.09–2.17 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom.},
doi = {10.17188/1278311},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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