Materials Data on Sr6Mg7H26 by Materials Project

doi:10.17188/1285457

Title: Materials Data on Sr6Mg7H26 by Materials Project

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Abstract

Sr6Mg7H26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Sr–H bond distances ranging from 2.42–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Sr–H bond distances ranging from 2.53–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Sr–H bond distances ranging from 2.43–2.87 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of Mg–H bond distances ranging from 1.91–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Mg–H bond distances ranging from 1.88–2.04 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture ofmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-699151

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; Sr6Mg7H26; H-Mg-Sr

OSTI Identifier:: 1285457

DOI:: https://doi.org/10.17188/1285457

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                    The Materials Project. Materials Data on Sr6Mg7H26 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285457.

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                    The Materials Project. Materials Data on Sr6Mg7H26 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285457

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                    The Materials Project. 2020.  
"Materials Data on Sr6Mg7H26 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285457.  https://www.osti.gov/servlets/purl/1285457. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1285457,

  title        = {Materials Data on Sr6Mg7H26 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr6Mg7H26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Sr–H bond distances ranging from 2.42–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Sr–H bond distances ranging from 2.53–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Sr–H bond distances ranging from 2.43–2.87 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of Mg–H bond distances ranging from 1.91–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Mg–H bond distances ranging from 1.88–2.04 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is four shorter (1.92 Å) and two longer (1.95 Å) Mg–H bond length. In the fourth Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There is two shorter (1.92 Å) and four longer (1.95 Å) Mg–H bond length. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to two Sr2+ and two Mg2+ atoms. In the second H1- site, H1- is bonded to two Sr2+ and two Mg2+ atoms to form a mixture of distorted edge and corner-sharing HSr2Mg2 tetrahedra. In the third H1- site, H1- is bonded in a 2-coordinate geometry to three Sr2+ and one Mg2+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to four Sr2+ and one Mg2+ atom. In the fifth H1- site, H1- is bonded in a distorted L-shaped geometry to one Sr2+ and two equivalent Mg2+ atoms. In the sixth H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the seventh H1- site, H1- is bonded in a 1-coordinate geometry to three Sr2+ and two Mg2+ atoms. In the eighth H1- site, H1- is bonded to three Sr2+ and one Mg2+ atom to form distorted HSr3Mg tetrahedra that share corners with eight HSr2Mg2 tetrahedra and edges with four HSr3Mg tetrahedra. In the ninth H1- site, H1- is bonded to three Sr2+ and one Mg2+ atom to form distorted HSr3Mg tetrahedra that share corners with eight HSr2Mg2 tetrahedra and edges with four HSr3Mg tetrahedra.},

  doi          = {10.17188/1285457},

  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/10.17188/1285457

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