Materials Data on Mg2Bi by Materials Project

doi:10.17188/1708693

Title: Materials Data on Mg2Bi by Materials Project

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Abstract

BiMg2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and four equivalent Bi atoms to form distorted MgMg2Bi4 cuboctahedra that share corners with twelve equivalent BiMg9 cuboctahedra, corners with sixteen MgMg2Bi4 cuboctahedra, edges with ten MgMg2Bi4 cuboctahedra, and faces with two equivalent MgMg2Bi4 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. There are two shorter (3.28 Å) and two longer (3.33 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Bi atoms to form distorted MgMg6Bi6 cuboctahedra that share corners with six equivalent BiMg9 cuboctahedra, corners with eighteen MgMg2Bi4 cuboctahedra, edges with six equivalent BiMg9 cuboctahedra, edges with eighteen MgMg2Bi4 cuboctahedra, and faces with two equivalent BiMg9 cuboctahedra. All Mg–Bi bond lengths are 3.35 Å. Bi is bonded to nine Mg atoms to form distorted BiMg9 cuboctahedra that share corners with eighteen equivalent BiMg9 cuboctahedra, corners with twenty-one MgMg2Bi4 cuboctahedra, edges with three equivalent MgMg6Bi6 cuboctahedra, a faceface with one MgMg6Bi6 cuboctahedra, and faces with four equivalent BiMg9 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1039048

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; Mg2Bi; Bi-Mg

OSTI Identifier:: 1708693

DOI:: https://doi.org/10.17188/1708693

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                    The Materials Project. Materials Data on Mg2Bi by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708693.

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                    The Materials Project. Materials Data on Mg2Bi by Materials Project.  United States.  doi:https://doi.org/10.17188/1708693

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                    The Materials Project. 2020.  
"Materials Data on Mg2Bi by Materials Project".  United States.  doi:https://doi.org/10.17188/1708693.  https://www.osti.gov/servlets/purl/1708693. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1708693,

  title        = {Materials Data on Mg2Bi by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiMg2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and four equivalent Bi atoms to form distorted MgMg2Bi4 cuboctahedra that share corners with twelve equivalent BiMg9 cuboctahedra, corners with sixteen MgMg2Bi4 cuboctahedra, edges with ten MgMg2Bi4 cuboctahedra, and faces with two equivalent MgMg2Bi4 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. There are two shorter (3.28 Å) and two longer (3.33 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Bi atoms to form distorted MgMg6Bi6 cuboctahedra that share corners with six equivalent BiMg9 cuboctahedra, corners with eighteen MgMg2Bi4 cuboctahedra, edges with six equivalent BiMg9 cuboctahedra, edges with eighteen MgMg2Bi4 cuboctahedra, and faces with two equivalent BiMg9 cuboctahedra. All Mg–Bi bond lengths are 3.35 Å. Bi is bonded to nine Mg atoms to form distorted BiMg9 cuboctahedra that share corners with eighteen equivalent BiMg9 cuboctahedra, corners with twenty-one MgMg2Bi4 cuboctahedra, edges with three equivalent MgMg6Bi6 cuboctahedra, a faceface with one MgMg6Bi6 cuboctahedra, and faces with four equivalent BiMg9 cuboctahedra.},

  doi          = {10.17188/1708693},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1708693

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Materials Data on Mg2Bi by Materials Project

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BiMg2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three equivalent Bi atoms. There are one shorter (3.06 Å) and two longer (3.15 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.24–3.31 Å. Bi is bonded in a 8-coordinate geometry to eight Mg atoms.
Materials Data on Mg2Bi by Materials Project

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BiMg2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with eighteen equivalent MgMg8Bi4 cuboctahedra, edges with eight equivalent BiMg9Bi3 cuboctahedra, edges with ten MgMg8Bi4 cuboctahedra, faces with eight equivalent BiMg9Bi3 cuboctahedra, and faces with twelve MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.31–3.36 Å. All Mg–Bi bond lengths are 3.33 Å. In the second Mg site, Mg is bonded to six equivalentmore »« less
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Dataset The Materials Project

BiMg2 crystallizes in the monoclinic C2/m 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 five equivalent Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.17–3.38 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Bi atoms. There are two shorter (3.28 Å) and two longer (3.30 Å) Mg–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine Mg atoms.
Materials Data on Mg2Bi by Materials Project

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BiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two BiMg2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four equivalent Bi atoms. All Mg–Bi bond lengths are 3.27 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.15 Å. Bi is bonded in a 6-coordinate geometry to six Mg atoms.
Materials Data on Mg2Bi by Materials Project

Dataset The Materials Project

BiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing MgMg6Bi6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.39 Å. There are four shorter (3.37 Å) and two longer (3.44 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.22 Å.more »« less

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