Materials Data on Ac3Ti by Materials Project

doi:10.17188/1708274

Title: Materials Data on Ac3Ti by Materials Project

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Abstract

Ac3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Ti atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with twelve equivalent AcAc8Ti4 cuboctahedra, edges with eight equivalent TiAc12 cuboctahedra, edges with sixteen AcAc8Ti4 cuboctahedra, faces with four equivalent TiAc12 cuboctahedra, and faces with fourteen AcAc8Ti4 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.74 Å) Ac–Ac bond lengths. All Ac–Ti bond lengths are 3.74 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Ti atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with four equivalent AcAc8Ti4 cuboctahedra, corners with eight equivalent TiAc12 cuboctahedra, edges with twenty-four AcAc8Ti4 cuboctahedra, faces with six equivalent TiAc12 cuboctahedra, and faces with twelve AcAc8Ti4 cuboctahedra. All Ac–Ti bond lengths are 3.71 Å. Ti is bonded to twelve Ac atoms to form TiAc12 cuboctahedra that share corners with four equivalent TiAc12 cuboctahedra, corners with eight equivalent AcAc8Ti4 cuboctahedra, edges with eight equivalent TiAc12 cuboctahedra, edges with sixteen equivalent AcAc8Ti4 cuboctahedra, faces with four equivalent TiAc12 cuboctahedra, andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1183108

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; Ac3Ti; Ac-Ti

OSTI Identifier:: 1708274

DOI:: https://doi.org/10.17188/1708274

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                    The Materials Project. Materials Data on Ac3Ti by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708274.

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                    The Materials Project. Materials Data on Ac3Ti by Materials Project.  United States.  doi:https://doi.org/10.17188/1708274

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                    The Materials Project. 2020.  
"Materials Data on Ac3Ti by Materials Project".  United States.  doi:https://doi.org/10.17188/1708274.  https://www.osti.gov/servlets/purl/1708274. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1708274,

  title        = {Materials Data on Ac3Ti by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ac3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Ti atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with twelve equivalent AcAc8Ti4 cuboctahedra, edges with eight equivalent TiAc12 cuboctahedra, edges with sixteen AcAc8Ti4 cuboctahedra, faces with four equivalent TiAc12 cuboctahedra, and faces with fourteen AcAc8Ti4 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.74 Å) Ac–Ac bond lengths. All Ac–Ti bond lengths are 3.74 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Ti atoms to form distorted AcAc8Ti4 cuboctahedra that share corners with four equivalent AcAc8Ti4 cuboctahedra, corners with eight equivalent TiAc12 cuboctahedra, edges with twenty-four AcAc8Ti4 cuboctahedra, faces with six equivalent TiAc12 cuboctahedra, and faces with twelve AcAc8Ti4 cuboctahedra. All Ac–Ti bond lengths are 3.71 Å. Ti is bonded to twelve Ac atoms to form TiAc12 cuboctahedra that share corners with four equivalent TiAc12 cuboctahedra, corners with eight equivalent AcAc8Ti4 cuboctahedra, edges with eight equivalent TiAc12 cuboctahedra, edges with sixteen equivalent AcAc8Ti4 cuboctahedra, faces with four equivalent TiAc12 cuboctahedra, and faces with fourteen AcAc8Ti4 cuboctahedra.},

  doi          = {10.17188/1708274},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1708274

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