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Title: Materials Data on Sc2H6(SeO4)3 by Materials Project

Abstract

Sc2H6(SeO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.23 Å) Sc–O bond lengths. 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. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ andmore » one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776325
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; Sc2H6(SeO4)3; H-O-Sc-Se
OSTI Identifier:
1304229
DOI:
10.17188/1304229

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc2H6(SeO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304229.
Persson, Kristin, & Project, Materials. Materials Data on Sc2H6(SeO4)3 by Materials Project. United States. doi:10.17188/1304229.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sc2H6(SeO4)3 by Materials Project". United States. doi:10.17188/1304229. https://www.osti.gov/servlets/purl/1304229. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304229,
title = {Materials Data on Sc2H6(SeO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc2H6(SeO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.23 Å) Sc–O bond lengths. 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. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom.},
doi = {10.17188/1304229},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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