Materials Data on Ca(CuSi)2 by Materials Project

doi:10.17188/1267331

Title: Materials Data on Ca(CuSi)2 by Materials Project

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Abstract

CaCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Si4- atoms to form CaSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent CaSi8 hexagonal bipyramids. All Ca–Si bond lengths are 3.10 Å. Cu3+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent CaSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu3+, and one Si4- atom. The Si–Si bond length is 2.37 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-5486

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; Ca(CuSi)2; Ca-Cu-Si

OSTI Identifier:: 1267331

DOI:: https://doi.org/10.17188/1267331

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                    The Materials Project. Materials Data on Ca(CuSi)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267331.

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                    The Materials Project. Materials Data on Ca(CuSi)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267331

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                    The Materials Project. 2020.  
"Materials Data on Ca(CuSi)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267331.  https://www.osti.gov/servlets/purl/1267331. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267331,

  title        = {Materials Data on Ca(CuSi)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Si4- atoms to form CaSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent CaSi8 hexagonal bipyramids. All Ca–Si bond lengths are 3.10 Å. Cu3+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent CaSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu3+, and one Si4- atom. The Si–Si bond length is 2.37 Å.},

  doi          = {10.17188/1267331},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267331

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