Materials Data on AgBi(PSe3)2 by Materials Project

doi:10.17188/1274949

Title: Materials Data on AgBi(PSe3)2 by Materials Project

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Abstract

AgBiP2Se6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of six AgBiP2Se6 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 octahedra that share edges with three equivalent BiSe6 octahedra. There are three shorter (2.79 Å) and three longer (3.10 Å) Ag–Se bond lengths. Bi1+ is bonded to six Se2- atoms to form BiSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are three shorter (2.98 Å) and three longer (2.99 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.21 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi1+, and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-569126

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; AgBi(PSe3)2; Ag-Bi-P-Se

OSTI Identifier:: 1274949

DOI:: https://doi.org/10.17188/1274949

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                    The Materials Project. Materials Data on AgBi(PSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274949.

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                    The Materials Project. Materials Data on AgBi(PSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274949

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                    The Materials Project. 2020.  
"Materials Data on AgBi(PSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274949.  https://www.osti.gov/servlets/purl/1274949. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1274949,

  title        = {Materials Data on AgBi(PSe3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgBiP2Se6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of six AgBiP2Se6 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 octahedra that share edges with three equivalent BiSe6 octahedra. There are three shorter (2.79 Å) and three longer (3.10 Å) Ag–Se bond lengths. Bi1+ is bonded to six Se2- atoms to form BiSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are three shorter (2.98 Å) and three longer (2.99 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.21 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi1+, and one P5+ atom.},

  doi          = {10.17188/1274949},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274949

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