Materials Data on Ca3TlN by Materials Project

doi:10.17188/1187196

Title: Materials Data on Ca3TlN by Materials Project

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Abstract

TlNCa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Tl and two equivalent N atoms. All Ca–Tl bond lengths are 3.50 Å. Both Ca–N bond lengths are 2.48 Å. Tl is bonded to twelve equivalent Ca atoms to form TlCa12 cuboctahedra that share corners with twelve equivalent TlCa12 cuboctahedra, faces with six equivalent TlCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent TlCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-10554

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; Ca3TlN; Ca-N-Tl

OSTI Identifier:: 1187196

DOI:: https://doi.org/10.17188/1187196

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                    The Materials Project. Materials Data on Ca3TlN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187196.

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                    The Materials Project. Materials Data on Ca3TlN by Materials Project.  United States.  doi:https://doi.org/10.17188/1187196

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                    The Materials Project. 2020.  
"Materials Data on Ca3TlN by Materials Project".  United States.  doi:https://doi.org/10.17188/1187196.  https://www.osti.gov/servlets/purl/1187196. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1187196,

  title        = {Materials Data on Ca3TlN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlNCa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Tl and two equivalent N atoms. All Ca–Tl bond lengths are 3.50 Å. Both Ca–N bond lengths are 2.48 Å. Tl is bonded to twelve equivalent Ca atoms to form TlCa12 cuboctahedra that share corners with twelve equivalent TlCa12 cuboctahedra, faces with six equivalent TlCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent TlCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1187196},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1187196

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