Materials Data on Er3Th by Materials Project

doi:10.17188/1679144

Title: Materials Data on Er3Th by Materials Project

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Abstract

ThEr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Er atoms to form ThEr6Th6 cuboctahedra that share corners with six equivalent ThEr6Th6 cuboctahedra, corners with twelve equivalent ErEr12 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve equivalent ErEr9Th3 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Er bond lengths are 3.56 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Er atoms to form ErEr12 cuboctahedra that share corners with six equivalent ErEr12 cuboctahedra, corners with twelve equivalent ThEr6Th6 cuboctahedra, edges with eighteen ErEr12 cuboctahedra, faces with two equivalent ThEr6Th6 cuboctahedra, and faces with eighteen ErEr12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.53 Å) Er–Er bond lengths. In the second Er site, Er is bonded to three equivalent Th and nine Er atoms to form ErEr9Th3 cuboctahedra that share corners with eighteen equivalent ErEr9Th3 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve ErEr12 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteenmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1225523

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; Er3Th; Er-Th

OSTI Identifier:: 1679144

DOI:: https://doi.org/10.17188/1679144

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                    The Materials Project. Materials Data on Er3Th by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679144.

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                    The Materials Project. Materials Data on Er3Th by Materials Project.  United States.  doi:https://doi.org/10.17188/1679144

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                    The Materials Project. 2020.  
"Materials Data on Er3Th by Materials Project".  United States.  doi:https://doi.org/10.17188/1679144.  https://www.osti.gov/servlets/purl/1679144. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1679144,

  title        = {Materials Data on Er3Th by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThEr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Er atoms to form ThEr6Th6 cuboctahedra that share corners with six equivalent ThEr6Th6 cuboctahedra, corners with twelve equivalent ErEr12 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve equivalent ErEr9Th3 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Er bond lengths are 3.56 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Er atoms to form ErEr12 cuboctahedra that share corners with six equivalent ErEr12 cuboctahedra, corners with twelve equivalent ThEr6Th6 cuboctahedra, edges with eighteen ErEr12 cuboctahedra, faces with two equivalent ThEr6Th6 cuboctahedra, and faces with eighteen ErEr12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.53 Å) Er–Er bond lengths. In the second Er site, Er is bonded to three equivalent Th and nine Er atoms to form ErEr9Th3 cuboctahedra that share corners with eighteen equivalent ErEr9Th3 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve ErEr12 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Er–Er bond lengths are 3.53 Å.},

  doi          = {10.17188/1679144},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1679144

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