Materials Data on LuBiTe3 by Materials Project

doi:10.17188/1681530

Title: Materials Data on LuBiTe3 by Materials Project

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Abstract

LuBiTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three LuBiTe3 sheets oriented in the (0, 0, 1) direction. Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent LuTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.97 Å) and three longer (3.15 Å) Lu–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent LuTe6 octahedra, edges with three equivalent LuTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (3.05 Å) and three longer (3.35 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Lu3+ and three equivalent Bi3+ atoms to form distorted edge-sharing TeLu3Bi3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1222293

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; LuBiTe3; Bi-Lu-Te

OSTI Identifier:: 1681530

DOI:: https://doi.org/10.17188/1681530

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                    The Materials Project. Materials Data on LuBiTe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681530.

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                    The Materials Project. Materials Data on LuBiTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681530

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                    The Materials Project. 2020.  
"Materials Data on LuBiTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681530.  https://www.osti.gov/servlets/purl/1681530. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1681530,

  title        = {Materials Data on LuBiTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LuBiTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three LuBiTe3 sheets oriented in the (0, 0, 1) direction. Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent LuTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.97 Å) and three longer (3.15 Å) Lu–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent LuTe6 octahedra, edges with three equivalent LuTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (3.05 Å) and three longer (3.35 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Lu3+ and three equivalent Bi3+ atoms to form distorted edge-sharing TeLu3Bi3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.},

  doi          = {10.17188/1681530},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1681530

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