Materials Data on Ca3Tl by Materials Project

doi:10.17188/1204888

Title: Materials Data on Ca3Tl by Materials Project

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Abstract

Ca3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.51 Å. In the second Ca site, Ca is bonded to four equivalent Ca and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing CaCa4Tl4 tetrahedra. All Ca–Tl bond lengths are 3.51 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-30482

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; Ca3Tl; Ca-Tl

OSTI Identifier:: 1204888

DOI:: https://doi.org/10.17188/1204888

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                    The Materials Project. Materials Data on Ca3Tl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204888.

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                    The Materials Project. Materials Data on Ca3Tl by Materials Project.  United States.  doi:https://doi.org/10.17188/1204888

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                    The Materials Project. 2020.  
"Materials Data on Ca3Tl by Materials Project".  United States.  doi:https://doi.org/10.17188/1204888.  https://www.osti.gov/servlets/purl/1204888. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1204888,

  title        = {Materials Data on Ca3Tl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.51 Å. In the second Ca site, Ca is bonded to four equivalent Ca and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing CaCa4Tl4 tetrahedra. All Ca–Tl bond lengths are 3.51 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.},

  doi          = {10.17188/1204888},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204888

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