Materials Data on CsAc3 by Materials Project

doi:10.17188/1667228

Title: Materials Data on CsAc3 by Materials Project

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Abstract

CsAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to twelve Ac atoms to form CsAc12 cuboctahedra that share corners with six equivalent CsAc12 cuboctahedra, corners with twelve AcCs4Ac8 cuboctahedra, edges with eighteen AcCs4Ac8 cuboctahedra, faces with eight equivalent CsAc12 cuboctahedra, and faces with twelve AcCs4Ac8 cuboctahedra. There are six shorter (4.15 Å) and six longer (4.22 Å) Cs–Ac bond lengths. There are three inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen equivalent AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with sixteen AcCs4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.02–4.40 Å. In the second Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1183957

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; CsAc3; Ac-Cs

OSTI Identifier:: 1667228

DOI:: https://doi.org/10.17188/1667228

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                    The Materials Project. Materials Data on CsAc3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667228.

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                    The Materials Project. Materials Data on CsAc3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667228

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                    The Materials Project. 2020.  
"Materials Data on CsAc3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667228.  https://www.osti.gov/servlets/purl/1667228. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1667228,

  title        = {Materials Data on CsAc3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to twelve Ac atoms to form CsAc12 cuboctahedra that share corners with six equivalent CsAc12 cuboctahedra, corners with twelve AcCs4Ac8 cuboctahedra, edges with eighteen AcCs4Ac8 cuboctahedra, faces with eight equivalent CsAc12 cuboctahedra, and faces with twelve AcCs4Ac8 cuboctahedra. There are six shorter (4.15 Å) and six longer (4.22 Å) Cs–Ac bond lengths. There are three inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen equivalent AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with sixteen AcCs4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.02–4.40 Å. In the second Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with sixteen AcCs4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.02–4.40 Å. In the third Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with sixteen AcCs4Ac8 cuboctahedra.},

  doi          = {10.17188/1667228},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1667228

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