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

Abstract

NaY(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to six H+0.50+ atoms. There are two shorter (2.39 Å) and four longer (2.63 Å) Na–H bond lengths. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.31–2.36 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 faceface with one YH12 cuboctahedra. 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 a faceface with one YH12 cuboctahedra. 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 single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+more » is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195647
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; NaY(BH4)4; B-H-Na-Y
OSTI Identifier:
1696246
DOI:
https://doi.org/10.17188/1696246

Citation Formats

The Materials Project. Materials Data on NaY(BH4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696246.
The Materials Project. Materials Data on NaY(BH4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1696246
The Materials Project. 2020. "Materials Data on NaY(BH4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1696246. https://www.osti.gov/servlets/purl/1696246. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1696246,
title = {Materials Data on NaY(BH4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaY(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to six H+0.50+ atoms. There are two shorter (2.39 Å) and four longer (2.63 Å) Na–H bond lengths. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.31–2.36 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 faceface with one YH12 cuboctahedra. 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 a faceface with one YH12 cuboctahedra. 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 single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.},
doi = {10.17188/1696246},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}