Materials Data on LaAlH6 by Materials Project

doi:10.17188/1745125

Title: Materials Data on LaAlH6 by Materials Project

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Abstract

LaAlH6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent H1- atoms to form LaH12 cuboctahedra that share corners with six equivalent AlH6 octahedra, edges with six equivalent LaH12 cuboctahedra, and faces with two equivalent AlH6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.43 Å) and six longer (2.44 Å) La–H bond lengths. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LaH12 cuboctahedra and faces with two equivalent LaH12 cuboctahedra. All Al–H bond lengths are 1.74 Å. H1- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1079283

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; LaAlH6; Al-H-La

OSTI Identifier:: 1745125

DOI:: https://doi.org/10.17188/1745125

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                    The Materials Project. Materials Data on LaAlH6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745125.

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                    The Materials Project. Materials Data on LaAlH6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745125

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                    The Materials Project. 2020.  
"Materials Data on LaAlH6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745125.  https://www.osti.gov/servlets/purl/1745125. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1745125,

  title        = {Materials Data on LaAlH6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaAlH6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent H1- atoms to form LaH12 cuboctahedra that share corners with six equivalent AlH6 octahedra, edges with six equivalent LaH12 cuboctahedra, and faces with two equivalent AlH6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.43 Å) and six longer (2.44 Å) La–H bond lengths. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LaH12 cuboctahedra and faces with two equivalent LaH12 cuboctahedra. All Al–H bond lengths are 1.74 Å. H1- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Al3+ atom.},

  doi          = {10.17188/1745125},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1745125

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