Materials Data on Sm3Ti by Materials Project

doi:10.17188/1313850

Title: Materials Data on Sm3Ti by Materials Project

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Abstract

Sm3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Ti atoms to form distorted SmSm8Ti4 cuboctahedra that share corners with twelve equivalent SmSm8Ti4 cuboctahedra, edges with eight equivalent TiSm12 cuboctahedra, edges with sixteen SmSm8Ti4 cuboctahedra, faces with four equivalent TiSm12 cuboctahedra, and faces with fourteen SmSm8Ti4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.46 Å) Sm–Sm bond lengths. All Sm–Ti bond lengths are 3.45 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Ti atoms to form SmSm8Ti4 cuboctahedra that share corners with four equivalent SmSm8Ti4 cuboctahedra, corners with eight equivalent TiSm12 cuboctahedra, edges with twenty-four SmSm8Ti4 cuboctahedra, faces with six equivalent TiSm12 cuboctahedra, and faces with twelve SmSm8Ti4 cuboctahedra. All Sm–Ti bond lengths are 3.46 Å. Ti is bonded to twelve Sm atoms to form TiSm12 cuboctahedra that share corners with four equivalent TiSm12 cuboctahedra, corners with eight equivalent SmSm8Ti4 cuboctahedra, edges with eight equivalent TiSm12 cuboctahedra, edges with sixteen equivalent SmSm8Ti4 cuboctahedra, faces with four equivalent TiSm12 cuboctahedra, and facesmore » with fourteen SmSm8Ti4 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-972486

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; Sm3Ti; Sm-Ti

OSTI Identifier:: 1313850

DOI:: https://doi.org/10.17188/1313850

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                    The Materials Project. Materials Data on Sm3Ti by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313850.

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                    The Materials Project. Materials Data on Sm3Ti by Materials Project.  United States.  doi:https://doi.org/10.17188/1313850

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                    The Materials Project. 2020.  
"Materials Data on Sm3Ti by Materials Project".  United States.  doi:https://doi.org/10.17188/1313850.  https://www.osti.gov/servlets/purl/1313850. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1313850,

  title        = {Materials Data on Sm3Ti by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Ti atoms to form distorted SmSm8Ti4 cuboctahedra that share corners with twelve equivalent SmSm8Ti4 cuboctahedra, edges with eight equivalent TiSm12 cuboctahedra, edges with sixteen SmSm8Ti4 cuboctahedra, faces with four equivalent TiSm12 cuboctahedra, and faces with fourteen SmSm8Ti4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.46 Å) Sm–Sm bond lengths. All Sm–Ti bond lengths are 3.45 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Ti atoms to form SmSm8Ti4 cuboctahedra that share corners with four equivalent SmSm8Ti4 cuboctahedra, corners with eight equivalent TiSm12 cuboctahedra, edges with twenty-four SmSm8Ti4 cuboctahedra, faces with six equivalent TiSm12 cuboctahedra, and faces with twelve SmSm8Ti4 cuboctahedra. All Sm–Ti bond lengths are 3.46 Å. Ti is bonded to twelve Sm atoms to form TiSm12 cuboctahedra that share corners with four equivalent TiSm12 cuboctahedra, corners with eight equivalent SmSm8Ti4 cuboctahedra, edges with eight equivalent TiSm12 cuboctahedra, edges with sixteen equivalent SmSm8Ti4 cuboctahedra, faces with four equivalent TiSm12 cuboctahedra, and faces with fourteen SmSm8Ti4 cuboctahedra.},

  doi          = {10.17188/1313850},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1313850

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