Materials Data on CaAlH5 by Materials Project

doi:10.17188/1722359

Title: Materials Data on CaAlH5 by Materials Project

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Abstract

CaAlH5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve H1- atoms to form distorted CaH12 cuboctahedra that share corners with four equivalent CaH12 cuboctahedra, corners with two equivalent AlH6 octahedra, edges with four equivalent CaH12 cuboctahedra, an edgeedge with one AlH6 octahedra, faces with two equivalent CaH12 cuboctahedra, and faces with three equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ca–H bond distances ranging from 2.34–2.66 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent CaH12 cuboctahedra, corners with two equivalent AlH6 octahedra, an edgeedge with one CaH12 cuboctahedra, and faces with three equivalent CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–H bond distances ranging from 1.69–1.79 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-632787

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:: 1722359

DOI:: https://doi.org/10.17188/1722359

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                    The Materials Project. Materials Data on CaAlH5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722359.

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                    The Materials Project. Materials Data on CaAlH5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722359

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                    The Materials Project. 2020.  
"Materials Data on CaAlH5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722359.  https://www.osti.gov/servlets/purl/1722359. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1722359,

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

  author       = {The Materials Project},

  abstractNote = {CaAlH5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve H1- atoms to form distorted CaH12 cuboctahedra that share corners with four equivalent CaH12 cuboctahedra, corners with two equivalent AlH6 octahedra, edges with four equivalent CaH12 cuboctahedra, an edgeedge with one AlH6 octahedra, faces with two equivalent CaH12 cuboctahedra, and faces with three equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ca–H bond distances ranging from 2.34–2.66 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent CaH12 cuboctahedra, corners with two equivalent AlH6 octahedra, an edgeedge with one CaH12 cuboctahedra, and faces with three equivalent CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–H bond distances ranging from 1.69–1.79 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1722359},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1722359

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Materials Data on CaAlH5 by Materials Project

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CaAlH5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.30–2.65 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–H bond distances ranging from 1.69–1.79 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the second H1- site, H1- is bondedmore »« less
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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 octahedramore »« less
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