Materials Data on KCd(BH4)3 by Materials Project

doi:10.17188/1651445

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

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1199830

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; KCd(BH4)3; B-Cd-H-K

OSTI Identifier:: 1651445

DOI:: https://doi.org/10.17188/1651445

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                    The Materials Project. Materials Data on KCd(BH4)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651445.

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                    The Materials Project. Materials Data on KCd(BH4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651445

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1651445

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