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

Abstract

NaYb(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 (2.27 Å) and four longer (2.60 Å) Na–H bond lengths. Yb3+ is bonded to twelve H+0.50+ atoms to form YbH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Yb–H bond distances ranging from 2.34–2.38 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 YbH12 cuboctahedra. There is two shorter (1.21 Å) and two longer (1.26 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 YbH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.26 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 Yb3+ 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+ ismore » bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a 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 Yb3+ and one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202882
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; NaYb(BH4)4; B-H-Na-Yb
OSTI Identifier:
1732035
DOI:
https://doi.org/10.17188/1732035

Citation Formats

The Materials Project. Materials Data on NaYb(BH4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732035.
The Materials Project. Materials Data on NaYb(BH4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1732035
The Materials Project. 2020. "Materials Data on NaYb(BH4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1732035. https://www.osti.gov/servlets/purl/1732035. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732035,
title = {Materials Data on NaYb(BH4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaYb(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 (2.27 Å) and four longer (2.60 Å) Na–H bond lengths. Yb3+ is bonded to twelve H+0.50+ atoms to form YbH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Yb–H bond distances ranging from 2.34–2.38 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 YbH12 cuboctahedra. There is two shorter (1.21 Å) and two longer (1.26 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 YbH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.26 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 Yb3+ 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 Yb3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a 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 Yb3+ and one B3- atom.},
doi = {10.17188/1732035},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}