Materials Data on LaZnAgAs2 by Materials Project

doi:10.17188/1733085

Title: Materials Data on LaZnAgAs2 by Materials Project

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Abstract

LaAgZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. La3+ is bonded to six As3- atoms to form LaAs6 octahedra that share corners with six equivalent AgAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent LaAs6 octahedra, edges with three equivalent AgAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (3.02 Å) and three longer (3.13 Å) La–As bond lengths. Ag1+ is bonded to four As3- atoms to form AgAs4 tetrahedra that share corners with six equivalent LaAs6 octahedra, corners with six equivalent AgAs4 tetrahedra, edges with three equivalent LaAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are three shorter (2.65 Å) and one longer (2.73 Å) Ag–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent LaAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent LaAs6 octahedra, and edges with three equivalent AgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are one shorter (2.64 Å) and three longer (2.68 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1222706

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; LaZnAgAs2; Ag-As-La-Zn

OSTI Identifier:: 1733085

DOI:: https://doi.org/10.17188/1733085

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                    The Materials Project. Materials Data on LaZnAgAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733085.

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                    The Materials Project. Materials Data on LaZnAgAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733085

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                    The Materials Project. 2020.  
"Materials Data on LaZnAgAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733085.  https://www.osti.gov/servlets/purl/1733085. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1733085,

  title        = {Materials Data on LaZnAgAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaAgZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. La3+ is bonded to six As3- atoms to form LaAs6 octahedra that share corners with six equivalent AgAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent LaAs6 octahedra, edges with three equivalent AgAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (3.02 Å) and three longer (3.13 Å) La–As bond lengths. Ag1+ is bonded to four As3- atoms to form AgAs4 tetrahedra that share corners with six equivalent LaAs6 octahedra, corners with six equivalent AgAs4 tetrahedra, edges with three equivalent LaAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are three shorter (2.65 Å) and one longer (2.73 Å) Ag–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent LaAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent LaAs6 octahedra, and edges with three equivalent AgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are one shorter (2.64 Å) and three longer (2.68 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent La3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted AsLa3Zn3Ag pentagonal bipyramids that share corners with three equivalent AsLa3ZnAg3 pentagonal bipyramids and edges with twelve AsLa3Zn3Ag pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent La3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing AsLa3ZnAg3 pentagonal bipyramids.},

  doi          = {10.17188/1733085},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1733085

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