Materials Data on LuCuPbSe3 by Materials Project

doi:10.17188/1277032

Title: Materials Data on LuCuPbSe3 by Materials Project

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Abstract

LuCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.82 Å) and two longer (2.84 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. Pb2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.77 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalentmore » Pb2+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-583052

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; LuCuPbSe3; Cu-Lu-Pb-Se

OSTI Identifier:: 1277032

DOI:: https://doi.org/10.17188/1277032

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                    The Materials Project. Materials Data on LuCuPbSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277032.

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                    The Materials Project. Materials Data on LuCuPbSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277032

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                    The Materials Project. 2020.  
"Materials Data on LuCuPbSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277032.  https://www.osti.gov/servlets/purl/1277032. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1277032,

  title        = {Materials Data on LuCuPbSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LuCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.82 Å) and two longer (2.84 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. Pb2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.77 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.},

  doi          = {10.17188/1277032},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1277032

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