Materials Data on Sr5As3H by Materials Project

doi:10.17188/1200039

Title: Materials Data on Sr5As3H by Materials Project

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Abstract

Sr5As3H crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three equivalent As3- and two equivalent H1- atoms. There are two shorter (3.10 Å) and one longer (3.23 Å) Sr–As bond lengths. Both Sr–H bond lengths are 2.87 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent As3- atoms to form a mixture of edge, corner, and face-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Sr–As bond lengths are 3.30 Å. As3- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. H1- is bonded to six equivalent Sr2+ atoms to form face-sharing HSr6 octahedra.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-24338

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; Sr5As3H; As-H-Sr

OSTI Identifier:: 1200039

DOI:: https://doi.org/10.17188/1200039

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                    The Materials Project. Materials Data on Sr5As3H by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200039.

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                    The Materials Project. Materials Data on Sr5As3H by Materials Project.  United States.  doi:https://doi.org/10.17188/1200039

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                    The Materials Project. 2020.  
"Materials Data on Sr5As3H by Materials Project".  United States.  doi:https://doi.org/10.17188/1200039.  https://www.osti.gov/servlets/purl/1200039. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1200039,

  title        = {Materials Data on Sr5As3H by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr5As3H crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three equivalent As3- and two equivalent H1- atoms. There are two shorter (3.10 Å) and one longer (3.23 Å) Sr–As bond lengths. Both Sr–H bond lengths are 2.87 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent As3- atoms to form a mixture of edge, corner, and face-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Sr–As bond lengths are 3.30 Å. As3- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. H1- is bonded to six equivalent Sr2+ atoms to form face-sharing HSr6 octahedra.},

  doi          = {10.17188/1200039},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1200039

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