Materials Data on TiCd3 by Materials Project

doi:10.17188/1752519

Title: Materials Data on TiCd3 by Materials Project

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Abstract

TiCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Cd atoms to form TiCd12 cuboctahedra that share corners with six equivalent TiCd12 cuboctahedra, corners with twelve equivalent CdTi4Cd8 cuboctahedra, edges with eighteen equivalent CdTi4Cd8 cuboctahedra, faces with eight equivalent TiCd12 cuboctahedra, and faces with twelve equivalent CdTi4Cd8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.10 Å) Ti–Cd bond lengths. Cd is bonded to four equivalent Ti and eight equivalent Cd atoms to form distorted CdTi4Cd8 cuboctahedra that share corners with four equivalent TiCd12 cuboctahedra, corners with fourteen equivalent CdTi4Cd8 cuboctahedra, edges with six equivalent TiCd12 cuboctahedra, edges with twelve equivalent CdTi4Cd8 cuboctahedra, faces with four equivalent TiCd12 cuboctahedra, and faces with sixteen equivalent CdTi4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.03–3.16 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1187478

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; TiCd3; Cd-Ti

OSTI Identifier:: 1752519

DOI:: https://doi.org/10.17188/1752519

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                    The Materials Project. Materials Data on TiCd3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752519.

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                    The Materials Project. Materials Data on TiCd3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752519

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                    The Materials Project. 2020.  
"Materials Data on TiCd3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752519.  https://www.osti.gov/servlets/purl/1752519. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1752519,

  title        = {Materials Data on TiCd3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Cd atoms to form TiCd12 cuboctahedra that share corners with six equivalent TiCd12 cuboctahedra, corners with twelve equivalent CdTi4Cd8 cuboctahedra, edges with eighteen equivalent CdTi4Cd8 cuboctahedra, faces with eight equivalent TiCd12 cuboctahedra, and faces with twelve equivalent CdTi4Cd8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.10 Å) Ti–Cd bond lengths. Cd is bonded to four equivalent Ti and eight equivalent Cd atoms to form distorted CdTi4Cd8 cuboctahedra that share corners with four equivalent TiCd12 cuboctahedra, corners with fourteen equivalent CdTi4Cd8 cuboctahedra, edges with six equivalent TiCd12 cuboctahedra, edges with twelve equivalent CdTi4Cd8 cuboctahedra, faces with four equivalent TiCd12 cuboctahedra, and faces with sixteen equivalent CdTi4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.03–3.16 Å.},

  doi          = {10.17188/1752519},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1752519

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