Materials Data on Ca(AlH4)2 by Materials Project

doi:10.17188/1744690

Title: Materials Data on Ca(AlH4)2 by Materials Project

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Abstract

Ca(AlH4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six H1- atoms to form CaH6 octahedra that share corners with six AlH4 tetrahedra. All Ca–H bond lengths are 2.20 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent H1- atoms to form CaH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Ca–H bond lengths are 2.19 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.31 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Al–H bond distances ranging from 1.61–1.63 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is one shorter (1.61 Å) and three longer (1.63 Å) Al–Hmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1214193

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; Ca(AlH4)2; Al-Ca-H

OSTI Identifier:: 1744690

DOI:: https://doi.org/10.17188/1744690

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                    The Materials Project. Materials Data on Ca(AlH4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744690.

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                    The Materials Project. Materials Data on Ca(AlH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744690

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                    The Materials Project. 2020.  
"Materials Data on Ca(AlH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744690.  https://www.osti.gov/servlets/purl/1744690. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1744690,

  title        = {Materials Data on Ca(AlH4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(AlH4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six H1- atoms to form CaH6 octahedra that share corners with six AlH4 tetrahedra. All Ca–H bond lengths are 2.20 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent H1- atoms to form CaH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Ca–H bond lengths are 2.19 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.31 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Al–H bond distances ranging from 1.61–1.63 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is one shorter (1.61 Å) and three longer (1.63 Å) Al–H bond length. In the third Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–H bond distances ranging from 1.61–1.64 Å. There are twelve inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the ninth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the eleventh H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the twelfth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom.},

  doi          = {10.17188/1744690},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1744690

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