Materials Data on LiY(BH4)4 by Materials Project

doi:10.17188/1718383

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

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Abstract

LiY(BH4)4 crystallizes in the tetragonal P-42c space group. The structure is two-dimensional and consists of two LiY(BH4)4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.10 Å) and four longer (2.24 Å) Li–H bond lengths. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.31–2.35 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. There are four 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 Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1194609

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; LiY(BH4)4; B-H-Li-Y

OSTI Identifier:: 1718383

DOI:: https://doi.org/10.17188/1718383

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                    The Materials Project. Materials Data on LiY(BH4)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718383.

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                    The Materials Project. Materials Data on LiY(BH4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718383

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                    The Materials Project. 2019.  
"Materials Data on LiY(BH4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718383.  https://www.osti.gov/servlets/purl/1718383. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1718383,

  title        = {Materials Data on LiY(BH4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiY(BH4)4 crystallizes in the tetragonal P-42c space group. The structure is two-dimensional and consists of two LiY(BH4)4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.10 Å) and four longer (2.24 Å) Li–H bond lengths. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.31–2.35 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. There are four 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 Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.},

  doi          = {10.17188/1718383},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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