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

Abstract

NaSc(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to six H+0.50+ atoms to form distorted NaH6 octahedra that share corners with six BH4 tetrahedra and edges with two equivalent NaH6 octahedra. There are two shorter (2.38 Å) and four longer (2.53 Å) Na–H bond lengths. Sc3+ is bonded to twelve H+0.50+ atoms to form ScH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Sc–H bond distances ranging from 2.16–2.21 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one NaH6 octahedra and a faceface with one ScH12 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share corners with two equivalent NaH6 octahedra and a faceface with one ScH12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+more » site, H+0.50+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ 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 Sc3+ and one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-866649
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; NaSc(BH4)4; B-H-Na-Sc
OSTI Identifier:
1311644
DOI:
https://doi.org/10.17188/1311644

Citation Formats

The Materials Project. Materials Data on NaSc(BH4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311644.
The Materials Project. Materials Data on NaSc(BH4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1311644
The Materials Project. 2020. "Materials Data on NaSc(BH4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1311644. https://www.osti.gov/servlets/purl/1311644. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1311644,
title = {Materials Data on NaSc(BH4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSc(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to six H+0.50+ atoms to form distorted NaH6 octahedra that share corners with six BH4 tetrahedra and edges with two equivalent NaH6 octahedra. There are two shorter (2.38 Å) and four longer (2.53 Å) Na–H bond lengths. Sc3+ is bonded to twelve H+0.50+ atoms to form ScH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Sc–H bond distances ranging from 2.16–2.21 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one NaH6 octahedra and a faceface with one ScH12 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share corners with two equivalent NaH6 octahedra and a faceface with one ScH12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ 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 Sc3+ and one B3- atom.},
doi = {10.17188/1311644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}