Materials Data on SrMg14B by Materials Project

doi:10.17188/1676307

Title: Materials Data on SrMg14B by Materials Project

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Abstract

SrMg14B crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with six equivalent SrMg12 cuboctahedra, edges with six equivalent MgSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra. There are six shorter (3.21 Å) and six longer (3.38 Å) Sr–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with six MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.39 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.30 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, ten Mg, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.29 Å. The Mg–B bond length is 2.97 Å. In the fourth Mg site,more »« less

Authors:: The Materials Project

Publication Date:: Thu May 11 00:00:00 EDT 2017

Other Number(s):: mp-1026560

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; SrMg14B; B-Mg-Sr

OSTI Identifier:: 1676307

DOI:: https://doi.org/10.17188/1676307

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                    The Materials Project. Materials Data on SrMg14B by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1676307.

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                    The Materials Project. Materials Data on SrMg14B by Materials Project.  United States.  doi:https://doi.org/10.17188/1676307

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                    The Materials Project. 2017.  
"Materials Data on SrMg14B by Materials Project".  United States.  doi:https://doi.org/10.17188/1676307.  https://www.osti.gov/servlets/purl/1676307. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1676307,

  title        = {Materials Data on SrMg14B by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrMg14B crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with six equivalent SrMg12 cuboctahedra, edges with six equivalent MgSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra. There are six shorter (3.21 Å) and six longer (3.38 Å) Sr–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with six MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.39 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.30 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, ten Mg, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.29 Å. The Mg–B bond length is 2.97 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgSr2Mg10 cuboctahedra, faces with three equivalent SrMg12 cuboctahedra, and faces with five MgSr2Mg10 cuboctahedra. B is bonded in a 6-coordinate geometry to six equivalent Mg atoms.},

  doi          = {10.17188/1676307},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1676307

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