Materials Data on SrMgH4 by Materials Project

doi:10.17188/1280236

Title: Materials Data on SrMgH4 by Materials Project

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Abstract

SrMgH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sr–H bond distances ranging from 2.44–2.80 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Mg–H bond distances ranging from 1.89–2.02 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Mg2+ atom. In the second H1- site, H1- is bonded to three equivalent Sr2+ and one Mg2+ atom to form distorted corner-sharing HSr3Mg trigonal pyramids. In the third H1- site, H1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-643009

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; SrMgH4; H-Mg-Sr

OSTI Identifier:: 1280236

DOI:: https://doi.org/10.17188/1280236

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                    The Materials Project. Materials Data on SrMgH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280236.

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                    The Materials Project. Materials Data on SrMgH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280236

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                    The Materials Project. 2020.  
"Materials Data on SrMgH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280236.  https://www.osti.gov/servlets/purl/1280236. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1280236,

  title        = {Materials Data on SrMgH4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrMgH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sr–H bond distances ranging from 2.44–2.80 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Mg–H bond distances ranging from 1.89–2.02 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Mg2+ atom. In the second H1- site, H1- is bonded to three equivalent Sr2+ and one Mg2+ atom to form distorted corner-sharing HSr3Mg trigonal pyramids. In the third H1- site, H1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms.},

  doi          = {10.17188/1280236},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1280236

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