Materials Data on MgGa2 by Materials Project

doi:10.17188/1682917

Title: Materials Data on MgGa2 by Materials Project

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Abstract

MgGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with nine equivalent MgMg3Ga9 cuboctahedra, corners with nine equivalent GaMg6Ga6 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve equivalent GaMg4Ga8 cuboctahedra, faces with five equivalent MgMg3Ga9 cuboctahedra, and faces with fifteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. There are six shorter (3.00 Å) and three longer (3.03 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen equivalent GaMg4Ga8 cuboctahedra, edges with eight equivalent MgMg3Ga9 cuboctahedra, edges with ten GaMg4Ga8 cuboctahedra, faces with eight equivalent MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are two shorter (3.00 Å) and six longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to six equivalent Mg and six equivalent Ga atoms to form distorted GaMg6Ga6 cuboctahedra that share corners with eighteen equivalent MgMg3Ga9 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with six equivalent MgMg3Ga9 cuboctahedra,more »« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1094629

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; MgGa2; Ga-Mg

OSTI Identifier:: 1682917

DOI:: https://doi.org/10.17188/1682917

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                    The Materials Project. Materials Data on MgGa2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1682917.

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                    The Materials Project. Materials Data on MgGa2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682917

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                    The Materials Project. 2020.  
"Materials Data on MgGa2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682917.  https://www.osti.gov/servlets/purl/1682917. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1682917,

  title        = {Materials Data on MgGa2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with nine equivalent MgMg3Ga9 cuboctahedra, corners with nine equivalent GaMg6Ga6 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve equivalent GaMg4Ga8 cuboctahedra, faces with five equivalent MgMg3Ga9 cuboctahedra, and faces with fifteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. There are six shorter (3.00 Å) and three longer (3.03 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen equivalent GaMg4Ga8 cuboctahedra, edges with eight equivalent MgMg3Ga9 cuboctahedra, edges with ten GaMg4Ga8 cuboctahedra, faces with eight equivalent MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are two shorter (3.00 Å) and six longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to six equivalent Mg and six equivalent Ga atoms to form distorted GaMg6Ga6 cuboctahedra that share corners with eighteen equivalent MgMg3Ga9 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with six equivalent MgMg3Ga9 cuboctahedra, and faces with fourteen GaMg4Ga8 cuboctahedra.},

  doi          = {10.17188/1682917},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1682917

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Materials Data on MgGa2 by Materials Project

Dataset The Materials Project

MgGa2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to twelve equivalent Ga atoms. There are six shorter (2.87 Å) and six longer (3.29 Å) Mg–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Mg and four equivalent Ga atoms. There are three shorter (2.61 Å) and one longer (2.81 Å) Ga–Ga bond lengths.
Materials Data on MgGa2 by Materials Project

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MgGa2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.83–3.18 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.86–3.23 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Mg and five Ga atoms.more »« less
Materials Data on MgGa2 by Materials Project

Dataset The Materials Project

MgGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten equivalent Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.86–3.10 Å. Ga is bonded in a 2-coordinate geometry to five equivalent Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.
Materials Data on MgGa2 by Materials Project

Dataset The Materials Project

MgGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.90–3.02 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.80 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Ga atoms.
Materials Data on MgGa2 by Materials Project

Dataset The Materials Project

MgGa2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven Ga atoms to form a mixture of distorted corner, edge, and face-sharing MgMg5Ga7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.19 Å. There are a spread of Mg–Ga bond distances ranging from 3.00–3.07 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.88–3.01 Å. In the secondmore »« less

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