Materials Data on LuZnCuAs2 by Materials Project

doi:10.17188/1738338

Title: Materials Data on LuZnCuAs2 by Materials Project

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Abstract

LuCuZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six As3- atoms to form LuAs6 octahedra that share corners with six equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent LuAs6 octahedra, edges with three equivalent CuAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.81 Å) and three longer (2.94 Å) Lu–As bond lengths. Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent LuAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent LuAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are three shorter (2.49 Å) and one longer (2.60 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent LuAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent LuAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are one shorter (2.51 Å) and three longer (2.52 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1222253

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; LuZnCuAs2; As-Cu-Lu-Zn

OSTI Identifier:: 1738338

DOI:: https://doi.org/10.17188/1738338

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                    The Materials Project. Materials Data on LuZnCuAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738338.

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                    The Materials Project. Materials Data on LuZnCuAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738338

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                    The Materials Project. 2020.  
"Materials Data on LuZnCuAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738338.  https://www.osti.gov/servlets/purl/1738338. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1738338,

  title        = {Materials Data on LuZnCuAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LuCuZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six As3- atoms to form LuAs6 octahedra that share corners with six equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent LuAs6 octahedra, edges with three equivalent CuAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.81 Å) and three longer (2.94 Å) Lu–As bond lengths. Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent LuAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent LuAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are three shorter (2.49 Å) and one longer (2.60 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent LuAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent LuAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are one shorter (2.51 Å) and three longer (2.52 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Lu3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted AsLu3Zn3Cu pentagonal bipyramids that share corners with three equivalent AsLu3ZnCu3 pentagonal bipyramids and edges with twelve AsLu3Zn3Cu pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent Lu3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing AsLu3ZnCu3 pentagonal bipyramids.},

  doi          = {10.17188/1738338},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738338

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