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Title: Materials Data on KCd(BH4)3 by Materials Project

Abstract

KCd(BH4)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.73–2.90 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six equivalent H+0.50+ atoms. All K–H bond lengths are 2.59 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Cd–H bond distances ranging from 2.04–2.33 Å. In the second Cd2+ site, Cd2+ is bonded in a hexagonal planar geometry to six equivalent H+0.50+ atoms. All Cd–H bond lengths are 2.18 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are eight inequivalent H+0.50+ sites. In the firstmore » H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Cd2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Cd2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Cd2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Cd2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom.« less

Publication Date:
Other Number(s):
mp-1199830
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KCd(BH4)3; B-Cd-H-K
OSTI Identifier:
1651445
DOI:
https://doi.org/10.17188/1651445

Citation Formats

The Materials Project. Materials Data on KCd(BH4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651445.
The Materials Project. Materials Data on KCd(BH4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1651445
The Materials Project. 2019. "Materials Data on KCd(BH4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1651445. https://www.osti.gov/servlets/purl/1651445. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651445,
title = {Materials Data on KCd(BH4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCd(BH4)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.73–2.90 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six equivalent H+0.50+ atoms. All K–H bond lengths are 2.59 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Cd–H bond distances ranging from 2.04–2.33 Å. In the second Cd2+ site, Cd2+ is bonded in a hexagonal planar geometry to six equivalent H+0.50+ atoms. All Cd–H bond lengths are 2.18 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Cd2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Cd2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Cd2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Cd2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom.},
doi = {10.17188/1651445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}