Materials Data on Ca(AlH4)2 by Materials Project

doi:10.17188/1744279

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

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Abstract

Ca(AlH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.58 Å. Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There are a spread of Al–H bond distances ranging from 1.68–1.83 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to two equivalent Al3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1214099

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:: 1744279

DOI:: https://doi.org/10.17188/1744279

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                    The Materials Project. Materials Data on Ca(AlH4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744279.

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                    The Materials Project. Materials Data on Ca(AlH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744279

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                    The Materials Project. 2020.  
"Materials Data on Ca(AlH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744279.  https://www.osti.gov/servlets/purl/1744279. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1744279,

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

  author       = {The Materials Project},

  abstractNote = {Ca(AlH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.58 Å. Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There are a spread of Al–H bond distances ranging from 1.68–1.83 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to two equivalent Al3+ atoms.},

  doi          = {10.17188/1744279},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744279

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