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Title: Materials Data on K3Sc(HO)6 by Materials Project

Abstract

K3Sc(H2O3)2H2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one K3Sc(H2O3)2 framework. In the K3Sc(H2O3)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to four H1+ and six O2- atoms. There are two shorter (2.82 Å) and two longer (2.85 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.61–3.08 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.65 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a 1-coordinate geometry to two K1+, one Sc3+, and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Sc3+, and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sc3+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-698633
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3Sc(HO)6; H-K-O-Sc
OSTI Identifier:
1285406
DOI:
https://doi.org/10.17188/1285406

Citation Formats

The Materials Project. Materials Data on K3Sc(HO)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285406.
The Materials Project. Materials Data on K3Sc(HO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1285406
The Materials Project. 2020. "Materials Data on K3Sc(HO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1285406. https://www.osti.gov/servlets/purl/1285406. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1285406,
title = {Materials Data on K3Sc(HO)6 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Sc(H2O3)2H2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one K3Sc(H2O3)2 framework. In the K3Sc(H2O3)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to four H1+ and six O2- atoms. There are two shorter (2.82 Å) and two longer (2.85 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.61–3.08 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.65 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sc3+, and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Sc3+, and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sc3+, and one H1+ atom.},
doi = {10.17188/1285406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}