Materials Data on NaY(BH4)4 by Materials Project

doi:10.17188/1699753

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

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Abstract

NaY(BH4)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.34–2.62 Å. 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 2.31–2.39 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 faceface with one YH12 cuboctahedra. 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 a faceface with one YH12 cuboctahedra. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. There are eight 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 Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+more »« less

Publication Date:: 2020-05-01

Other Number(s):: mp-1194788

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-H-Na-Y; NaY(BH4)4; crystal structure

OSTI Identifier:: 1699753

DOI:: https://doi.org/10.17188/1699753

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                    Materials Data on NaY(BH4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1699753.

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                    Materials Data on NaY(BH4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1699753

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                    2020.  
"Materials Data on NaY(BH4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1699753.  https://www.osti.gov/servlets/purl/1699753. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1699753,

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

  
  abstractNote = {NaY(BH4)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.34–2.62 Å. 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 2.31–2.39 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 faceface with one YH12 cuboctahedra. 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 a faceface with one YH12 cuboctahedra. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. There are eight 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 Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ 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. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Na1+, 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. In the seventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Na1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.},

  doi          = {10.17188/1699753},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1699753

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Materials Data on NaY(BH4)4 by Materials Project

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