Materials Data on CaAlH5 by Materials Project

doi:10.17188/1277341

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 8-coordinate geometry to eight H1- atoms. There are a spread of Ca–H bond distances ranging from 2.17–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.14–2.25 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal bipyramidal geometry to five H1- atoms. There are a spread of Al–H bond distances ranging from 1.64–1.84 Å. In the second Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Al–H bond distances ranging from 1.62–2.15 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-601881

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:: 1277341

DOI:: https://doi.org/10.17188/1277341

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                    The Materials Project. Materials Data on CaAlH5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277341.

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                    The Materials Project. Materials Data on CaAlH5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277341

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                    The Materials Project. 2020.  
"Materials Data on CaAlH5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277341.  https://www.osti.gov/servlets/purl/1277341. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1277341,

  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 8-coordinate geometry to eight H1- atoms. There are a spread of Ca–H bond distances ranging from 2.17–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.14–2.25 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal bipyramidal geometry to five H1- atoms. There are a spread of Al–H bond distances ranging from 1.64–1.84 Å. In the second Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Al–H bond distances ranging from 1.62–2.15 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the sixth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms. In the seventh H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the ninth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms. In the tenth H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom.},

  doi          = {10.17188/1277341},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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