On the formation and the structure of the first bimetallic borohydride borate, LiCa3(BH4)(BO3)2

Young Su Lee; Yaroslav Filinchuk; Hyun Sook Lee; Jin Yoo Suh; Ji Woo Kim; Jong Sung Yu; Young Whan Cho

doi:10.1021/jp2012232

On the formation and the structure of the first bimetallic borohydride borate, LiCa₃(BH₄)(BO₃)₂

Young Su Lee, Yaroslav Filinchuk, Hyun Sook Lee, Jin Yoo Suh, Ji Woo Kim, Jong Sung Yu, Young Whan Cho

Department of Energy and Science and Engineering

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

We present the first report on the formation and the crystal structure of a bimetallic borohydride borate, LiCa₃(BH₄)(BO ₃)₂. It is discovered during decomposition of LiBH ₄-Ca(BH₄)₂-carbon composite studied for hydrogen storage. A small amount of oxygen impurity in the starting material or introduced during sample preparation gives rise to the formation of [BO ₃]^3-. Its crystal structure was solved from synchrotron powder diffraction data as space group Fd3̄m and a = 14.5911(2) Å at 387 °C. The experimental structural parameters are closely reproduced and the orientational disorder in [BH₄]^- is confirmed by first-principles calculations.

Original language	English
Pages (from-to)	10298-10304
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	115
Issue number	20
DOIs	https://doi.org/10.1021/jp2012232
State	Published - 26 May 2011

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title = "On the formation and the structure of the first bimetallic borohydride borate, LiCa3(BH4)(BO3)2",

abstract = "We present the first report on the formation and the crystal structure of a bimetallic borohydride borate, LiCa3(BH4)(BO 3)2. It is discovered during decomposition of LiBH 4-Ca(BH4)2-carbon composite studied for hydrogen storage. A small amount of oxygen impurity in the starting material or introduced during sample preparation gives rise to the formation of [BO 3]3-. Its crystal structure was solved from synchrotron powder diffraction data as space group Fd{\=3}m and a = 14.5911(2) {\AA} at 387 °C. The experimental structural parameters are closely reproduced and the orientational disorder in [BH4]- is confirmed by first-principles calculations.",

author = "Lee, {Young Su} and Yaroslav Filinchuk and Lee, {Hyun Sook} and Suh, {Jin Yoo} and Kim, {Ji Woo} and Yu, {Jong Sung} and Cho, {Young Whan}",

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T1 - On the formation and the structure of the first bimetallic borohydride borate, LiCa3(BH4)(BO3)2

AU - Lee, Young Su

AU - Filinchuk, Yaroslav

AU - Lee, Hyun Sook

AU - Suh, Jin Yoo

AU - Kim, Ji Woo

AU - Yu, Jong Sung

AU - Cho, Young Whan

PY - 2011/5/26

Y1 - 2011/5/26

N2 - We present the first report on the formation and the crystal structure of a bimetallic borohydride borate, LiCa3(BH4)(BO 3)2. It is discovered during decomposition of LiBH 4-Ca(BH4)2-carbon composite studied for hydrogen storage. A small amount of oxygen impurity in the starting material or introduced during sample preparation gives rise to the formation of [BO 3]3-. Its crystal structure was solved from synchrotron powder diffraction data as space group Fd3̄m and a = 14.5911(2) Å at 387 °C. The experimental structural parameters are closely reproduced and the orientational disorder in [BH4]- is confirmed by first-principles calculations.

AB - We present the first report on the formation and the crystal structure of a bimetallic borohydride borate, LiCa3(BH4)(BO 3)2. It is discovered during decomposition of LiBH 4-Ca(BH4)2-carbon composite studied for hydrogen storage. A small amount of oxygen impurity in the starting material or introduced during sample preparation gives rise to the formation of [BO 3]3-. Its crystal structure was solved from synchrotron powder diffraction data as space group Fd3̄m and a = 14.5911(2) Å at 387 °C. The experimental structural parameters are closely reproduced and the orientational disorder in [BH4]- is confirmed by first-principles calculations.

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On the formation and the structure of the first bimetallic borohydride borate, LiCa₃(BH₄)(BO₃)₂

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