Materials Data on Ce2Mg by Materials Project

doi:10.17188/1676544

Title: Materials Data on Ce2Mg by Materials Project

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Abstract

MgCe2 is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. In the third Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edgesmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-1039631

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; Ce2Mg; Ce-Mg

OSTI Identifier:: 1676544

DOI:: https://doi.org/10.17188/1676544

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                    The Materials Project. Materials Data on Ce2Mg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676544.

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                    The Materials Project. Materials Data on Ce2Mg by Materials Project.  United States.  doi:https://doi.org/10.17188/1676544

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                    The Materials Project. 2020.  
"Materials Data on Ce2Mg by Materials Project".  United States.  doi:https://doi.org/10.17188/1676544.  https://www.osti.gov/servlets/purl/1676544. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1676544,

  title        = {Materials Data on Ce2Mg by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgCe2 is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. In the third Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe8Mg4 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.04–3.50 Å. In the second Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe8Mg4 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.04–3.50 Å. In the third Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with eighteen CeCe8Mg4 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.46 Å. In the fourth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. In the fifth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are one shorter (3.37 Å) and two longer (3.41 Å) Ce–Mg bond lengths. There are a spread of Ce–Ce bond distances ranging from 3.04–3.50 Å.},

  doi          = {10.17188/1676544},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1676544

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Materials Data on Ce2Mg by Materials Project

Dataset The Materials Project

MgCe2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgCe2 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. There are four shorter (3.32 Å) and four longer (3.34 Å) Mg–Ce bond lengths. Ce is bonded in a 8-coordinate geometry to four equivalent Mg atoms.
Materials Data on Ce2Mg by Materials Project

Dataset The Materials Project

MgCe2 is Cuprite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg is bonded to six equivalent Ce atoms to form a mixture of distorted corner and edge-sharing MgCe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are two shorter (3.06 Å) and four longer (3.11 Å) Mg–Ce bond lengths. Ce is bonded in a 4-coordinate geometry to three equivalent Mg and one Ce atom. The Ce–Ce bond length is 2.64 Å.
Materials Data on Ce2Mg by Materials Project

Dataset The Materials Project

MgCe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent Ce atoms to form a mixture of face, edge, and corner-sharing MgCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Ce bond distances ranging from 3.38–3.44 Å. Ce is bonded in a 12-coordinate geometry to five equivalent Mg and seven equivalent Ce atoms. There are a spread of Ce–Ce bond distances ranging from 2.72–3.75 Å.
Materials Data on Ce2Mg by Materials Project

Dataset The Materials Project

MgCe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with eighteen CeCe6Mg6 cuboctahedra, faces with ten equivalent MgCe8Mg4 cuboctahedra, and faces with ten CeCe6Mg6 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are two shorter (3.41 Å) and six longer (3.47 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded tomore »« less
Materials Data on Ce2Mg by Materials Project

Dataset The Materials Project

MgCe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent Ce atoms to form a mixture of edge and face-sharing MgCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.46 Å. Ce is bonded in a 11-coordinate geometry to five equivalent Mg and six equivalent Ce atoms. There are a spread of Ce–Ce bond distances ranging from 3.05–3.15 Å.

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