Materials Data on TiCu3 by Materials Project

doi:10.17188/1188972

Title: Materials Data on TiCu3 by Materials Project

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Abstract

Cu3Ti is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti is bonded to twelve Cu atoms to form TiCu12 cuboctahedra that share corners with two equivalent TiCu12 cuboctahedra, corners with sixteen CuTi4Cu8 cuboctahedra, edges with six equivalent TiCu12 cuboctahedra, edges with twelve equivalent CuTi4Cu8 cuboctahedra, faces with six equivalent TiCu12 cuboctahedra, and faces with fourteen CuTi4Cu8 cuboctahedra. There are a spread of Ti–Cu bond distances ranging from 2.58–2.71 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ti and eight Cu atoms to form distorted CuTi4Cu8 cuboctahedra that share corners with four equivalent TiCu12 cuboctahedra, corners with fourteen CuTi4Cu8 cuboctahedra, edges with six equivalent TiCu12 cuboctahedra, edges with twelve CuTi4Cu8 cuboctahedra, faces with four equivalent TiCu12 cuboctahedra, and faces with sixteen CuTi4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.75 Å. In the second Cu site, Cu is bonded to four equivalent Ti and eight equivalent Cu atoms to form distorted CuTi4Cu8 cuboctahedra that share corners with eight equivalent TiCu12 cuboctahedra, corners with ten CuTi4Cu8 cuboctahedra, edges with eighteen CuTi4Cu8 cuboctahedra, faces with six equivalent TiCu12 cuboctahedra, and facesmore » with fourteen CuTi4Cu8 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-12546

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; TiCu3; Cu-Ti

OSTI Identifier:: 1188972

DOI:: https://doi.org/10.17188/1188972

Citation Formats


                    The Materials Project. Materials Data on TiCu3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188972.

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                    The Materials Project. Materials Data on TiCu3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188972

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                    The Materials Project. 2020.  
"Materials Data on TiCu3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188972.  https://www.osti.gov/servlets/purl/1188972. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188972,

  title        = {Materials Data on TiCu3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3Ti is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti is bonded to twelve Cu atoms to form TiCu12 cuboctahedra that share corners with two equivalent TiCu12 cuboctahedra, corners with sixteen CuTi4Cu8 cuboctahedra, edges with six equivalent TiCu12 cuboctahedra, edges with twelve equivalent CuTi4Cu8 cuboctahedra, faces with six equivalent TiCu12 cuboctahedra, and faces with fourteen CuTi4Cu8 cuboctahedra. There are a spread of Ti–Cu bond distances ranging from 2.58–2.71 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ti and eight Cu atoms to form distorted CuTi4Cu8 cuboctahedra that share corners with four equivalent TiCu12 cuboctahedra, corners with fourteen CuTi4Cu8 cuboctahedra, edges with six equivalent TiCu12 cuboctahedra, edges with twelve CuTi4Cu8 cuboctahedra, faces with four equivalent TiCu12 cuboctahedra, and faces with sixteen CuTi4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.75 Å. In the second Cu site, Cu is bonded to four equivalent Ti and eight equivalent Cu atoms to form distorted CuTi4Cu8 cuboctahedra that share corners with eight equivalent TiCu12 cuboctahedra, corners with ten CuTi4Cu8 cuboctahedra, edges with eighteen CuTi4Cu8 cuboctahedra, faces with six equivalent TiCu12 cuboctahedra, and faces with fourteen CuTi4Cu8 cuboctahedra.},

  doi          = {10.17188/1188972},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188972

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