Materials Data on SmMg5 by Materials Project

doi:10.17188/1749613

Title: Materials Data on SmMg5 by Materials Project

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Abstract

SmMg5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Sm atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. Both Mg–Sm bond lengths are 3.35 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form distorted MgSm2Mg10 cuboctahedra that share corners with four equivalent MgSm2Mg10 cuboctahedra, corners with four equivalent SmSm2Mg10 cuboctahedra, edges with six equivalent MgSm2Mg10 cuboctahedra, edges with six equivalent SmSm2Mg10 cuboctahedra, faces with two equivalent SmSm2Mg10 cuboctahedra, and faces with eleven MgSm2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.48 Å. Both Mg–Sm bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form MgSm2Mg10 cuboctahedra that share corners with eight MgSm2Mg10 cuboctahedra, edges with twelve MgSm2Mg10 cuboctahedra, faces with six equivalent SmSm2Mg10 cuboctahedra, and faces with seven MgSm2Mg10 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Sm bond lengths are 3.39 Å.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1187021

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; SmMg5; Mg-Sm

OSTI Identifier:: 1749613

DOI:: https://doi.org/10.17188/1749613

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                    The Materials Project. Materials Data on SmMg5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749613.

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                    The Materials Project. Materials Data on SmMg5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749613

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                    The Materials Project. 2020.  
"Materials Data on SmMg5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749613.  https://www.osti.gov/servlets/purl/1749613. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1749613,

  title        = {Materials Data on SmMg5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmMg5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Sm atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. Both Mg–Sm bond lengths are 3.35 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form distorted MgSm2Mg10 cuboctahedra that share corners with four equivalent MgSm2Mg10 cuboctahedra, corners with four equivalent SmSm2Mg10 cuboctahedra, edges with six equivalent MgSm2Mg10 cuboctahedra, edges with six equivalent SmSm2Mg10 cuboctahedra, faces with two equivalent SmSm2Mg10 cuboctahedra, and faces with eleven MgSm2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.48 Å. Both Mg–Sm bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form MgSm2Mg10 cuboctahedra that share corners with eight MgSm2Mg10 cuboctahedra, edges with twelve MgSm2Mg10 cuboctahedra, faces with six equivalent SmSm2Mg10 cuboctahedra, and faces with seven MgSm2Mg10 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Sm bond lengths are 3.39 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Sm atoms. There are two shorter (3.17 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–Sm bond lengths are 3.33 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form distorted MgSm2Mg10 cuboctahedra that share corners with eight MgSm2Mg10 cuboctahedra, edges with six equivalent MgSm2Mg10 cuboctahedra, edges with six equivalent SmSm2Mg10 cuboctahedra, faces with three equivalent SmSm2Mg10 cuboctahedra, and faces with ten MgSm2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.25 Å. Both Mg–Sm bond lengths are 3.35 Å. Sm is bonded to ten Mg and two equivalent Sm atoms to form SmSm2Mg10 cuboctahedra that share corners with four equivalent MgSm2Mg10 cuboctahedra, corners with four equivalent SmSm2Mg10 cuboctahedra, edges with twelve MgSm2Mg10 cuboctahedra, faces with two equivalent SmSm2Mg10 cuboctahedra, and faces with eleven MgSm2Mg10 cuboctahedra. Both Sm–Sm bond lengths are 3.25 Å.},

  doi          = {10.17188/1749613},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1749613

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