Materials Data on CaAlH5 by Materials Project

doi:10.17188/1313502

Title: Materials Data on CaAlH5 by Materials Project

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Abstract

CaAlH5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.32–2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–H bond distances ranging from 1.69–1.86 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–H bond distances ranging from 1.70–1.78 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat May 20 00:00:00 EDT 2017

Other Number(s):: mp-966582

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; CaAlH5; Al-Ca-H

OSTI Identifier:: 1313502

DOI:: https://doi.org/10.17188/1313502

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                    The Materials Project. Materials Data on CaAlH5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1313502.

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                    The Materials Project. Materials Data on CaAlH5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313502

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                    The Materials Project. 2017.  
"Materials Data on CaAlH5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313502.  https://www.osti.gov/servlets/purl/1313502. Pub date:Sat May 20 00:00:00 EDT 2017

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@article{osti_1313502,

  title        = {Materials Data on CaAlH5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaAlH5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.32–2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–H bond distances ranging from 1.69–1.86 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–H bond distances ranging from 1.70–1.78 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted T-shaped geometry to two Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Al3+ atoms. In the ninth H1- site, H1- is bonded in a 1-coordinate geometry to three Ca2+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Al3+ atom.},

  doi          = {10.17188/1313502},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 20 00:00:00 EDT 2017},

  month        = {Sat May 20 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1313502

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