Materials Data on LiAsH6(OF2)3 by Materials Project

doi:10.17188/1269419

Title: Materials Data on LiAsH6(OF2)3 by Materials Project

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Abstract

Li(H2O)3AsF6 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two AsF6 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the Li(H2O)3 ribbon, Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-556562

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; LiAsH6(OF2)3; As-F-H-Li-O

OSTI Identifier:: 1269419

DOI:: https://doi.org/10.17188/1269419

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                    The Materials Project. Materials Data on LiAsH6(OF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269419.

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                    The Materials Project. Materials Data on LiAsH6(OF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269419

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                    The Materials Project. 2020.  
"Materials Data on LiAsH6(OF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269419.  https://www.osti.gov/servlets/purl/1269419. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1269419,

  title        = {Materials Data on LiAsH6(OF2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li(H2O)3AsF6 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two AsF6 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the Li(H2O)3 ribbon, Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1269419},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269419

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