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

Abstract

KY(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded to six H+0.50+ atoms to form distorted KH6 octahedra that share corners with six BH4 tetrahedra and edges with two equivalent KH6 octahedra. There are two shorter (2.74 Å) and four longer (2.90 Å) K–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 2.29–2.37 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 KH6 octahedra and a faceface with one YH12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. 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 KH6 octahedra and a faceface with one YH12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. There are six inequivalent H+0.50+ sites. Inmore » 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 distorted 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 Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent K1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ 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-1197756
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; KY(BH4)4; B-H-K-Y
OSTI Identifier:
1681388
DOI:
https://doi.org/10.17188/1681388

Citation Formats

The Materials Project. Materials Data on KY(BH4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681388.
The Materials Project. Materials Data on KY(BH4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1681388
The Materials Project. 2020. "Materials Data on KY(BH4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1681388. https://www.osti.gov/servlets/purl/1681388. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1681388,
title = {Materials Data on KY(BH4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KY(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded to six H+0.50+ atoms to form distorted KH6 octahedra that share corners with six BH4 tetrahedra and edges with two equivalent KH6 octahedra. There are two shorter (2.74 Å) and four longer (2.90 Å) K–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 2.29–2.37 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 KH6 octahedra and a faceface with one YH12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. 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 KH6 octahedra and a faceface with one YH12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. 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 distorted 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 Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent K1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ 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 = {10.17188/1681388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}