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Title: Materials Data on KSc(BH4)4 by Materials Project

Abstract

KSc(BH4)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a distorted rectangular see-saw-like geometry to four H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.72–2.83 Å. Sc3+ is bonded to twelve H+0.50+ atoms to form distorted ScH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Sc–H bond distances ranging from 2.13–2.25 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one ScH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.20–1.24 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one ScH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one ScH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are ten inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in amore » distorted single-bond geometry to one Sc3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sc3+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sc3+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-866638
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; KSc(BH4)4; B-H-K-Sc
OSTI Identifier:
1311636
DOI:
https://doi.org/10.17188/1311636

Citation Formats

The Materials Project. Materials Data on KSc(BH4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311636.
The Materials Project. Materials Data on KSc(BH4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1311636
The Materials Project. 2020. "Materials Data on KSc(BH4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1311636. https://www.osti.gov/servlets/purl/1311636. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1311636,
title = {Materials Data on KSc(BH4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KSc(BH4)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a distorted rectangular see-saw-like geometry to four H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.72–2.83 Å. Sc3+ is bonded to twelve H+0.50+ atoms to form distorted ScH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Sc–H bond distances ranging from 2.13–2.25 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one ScH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.20–1.24 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one ScH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one ScH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are ten inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sc3+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sc3+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom.},
doi = {10.17188/1311636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}