Materials Data on CaAc3 by Materials Project

doi:10.17188/1316524

Title: Materials Data on CaAc3 by Materials Project

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Abstract

CaAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ac atoms to form CaAc12 cuboctahedra that share corners with six equivalent CaAc12 cuboctahedra, corners with twelve equivalent AcCa4Ac8 cuboctahedra, edges with eighteen equivalent AcCa4Ac8 cuboctahedra, faces with eight equivalent CaAc12 cuboctahedra, and faces with twelve equivalent AcCa4Ac8 cuboctahedra. There are six shorter (3.95 Å) and six longer (4.00 Å) Ca–Ac bond lengths. Ac is bonded to four equivalent Ca and eight equivalent Ac atoms to form AcCa4Ac8 cuboctahedra that share corners with four equivalent CaAc12 cuboctahedra, corners with fourteen equivalent AcCa4Ac8 cuboctahedra, edges with six equivalent CaAc12 cuboctahedra, edges with twelve equivalent AcCa4Ac8 cuboctahedra, faces with four equivalent CaAc12 cuboctahedra, and faces with sixteen equivalent AcCa4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.96–4.01 Å.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-983567

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; CaAc3; Ac-Ca

OSTI Identifier:: 1316524

DOI:: https://doi.org/10.17188/1316524

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                    The Materials Project. Materials Data on CaAc3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316524.

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                    The Materials Project. Materials Data on CaAc3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316524

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                    The Materials Project. 2020.  
"Materials Data on CaAc3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316524.  https://www.osti.gov/servlets/purl/1316524. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1316524,

  title        = {Materials Data on CaAc3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ac atoms to form CaAc12 cuboctahedra that share corners with six equivalent CaAc12 cuboctahedra, corners with twelve equivalent AcCa4Ac8 cuboctahedra, edges with eighteen equivalent AcCa4Ac8 cuboctahedra, faces with eight equivalent CaAc12 cuboctahedra, and faces with twelve equivalent AcCa4Ac8 cuboctahedra. There are six shorter (3.95 Å) and six longer (4.00 Å) Ca–Ac bond lengths. Ac is bonded to four equivalent Ca and eight equivalent Ac atoms to form AcCa4Ac8 cuboctahedra that share corners with four equivalent CaAc12 cuboctahedra, corners with fourteen equivalent AcCa4Ac8 cuboctahedra, edges with six equivalent CaAc12 cuboctahedra, edges with twelve equivalent AcCa4Ac8 cuboctahedra, faces with four equivalent CaAc12 cuboctahedra, and faces with sixteen equivalent AcCa4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.96–4.01 Å.},

  doi          = {10.17188/1316524},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1316524

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