Materials Data on CaMg6Ga by Materials Project

doi:10.17188/1672735

Title: Materials Data on CaMg6Ga by Materials Project

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Abstract

CaMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ga atoms to form CaMg10Ga2 cuboctahedra that share corners with six equivalent CaMg10Ga2 cuboctahedra, edges with four equivalent MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg10Ga2 cuboctahedra, and faces with eight MgCa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.23–3.33 Å. Both Ca–Ga bond lengths are 3.19 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. There are one shorter (3.19 Å) and one longer (3.43 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. Both Mg–Ga bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with ten MgCa2Mg10 cuboctahedra, edges with twomore »« less

Authors:: The Materials Project

Publication Date:: Wed Oct 17 00:00:00 EDT 2018

Other Number(s):: mp-1023192

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; CaMg6Ga; Ca-Ga-Mg

OSTI Identifier:: 1672735

DOI:: https://doi.org/10.17188/1672735

Citation Formats


                    The Materials Project. Materials Data on CaMg6Ga by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1672735.

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                    The Materials Project. Materials Data on CaMg6Ga by Materials Project.  United States.  doi:https://doi.org/10.17188/1672735

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                    The Materials Project. 2018.  
"Materials Data on CaMg6Ga by Materials Project".  United States.  doi:https://doi.org/10.17188/1672735.  https://www.osti.gov/servlets/purl/1672735. Pub date:Wed Oct 17 00:00:00 EDT 2018

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@article{osti_1672735,

  title        = {Materials Data on CaMg6Ga by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ga atoms to form CaMg10Ga2 cuboctahedra that share corners with six equivalent CaMg10Ga2 cuboctahedra, edges with four equivalent MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg10Ga2 cuboctahedra, and faces with eight MgCa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.23–3.33 Å. Both Ca–Ga bond lengths are 3.19 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. There are one shorter (3.19 Å) and one longer (3.43 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. Both Mg–Ga bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with ten MgCa2Mg10 cuboctahedra, edges with two equivalent MgMg10Ga2 cuboctahedra, edges with four equivalent CaMg10Ga2 cuboctahedra, faces with two equivalent CaMg10Ga2 cuboctahedra, and faces with four MgCa2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with ten MgCa2Mg10 cuboctahedra, edges with two equivalent MgCa2Mg10 cuboctahedra, faces with four MgCa2Mg10 cuboctahedra, and faces with six equivalent CaMg10Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.23 Å. Ga is bonded in a 10-coordinate geometry to two equivalent Ca and ten Mg atoms.},

  doi          = {10.17188/1672735},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Oct 17 00:00:00 EDT 2018},

  month        = {Wed Oct 17 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1672735

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