Materials Data on CrAg(PSe3)2 by Materials Project

doi:10.17188/1664216

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

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Abstract

CrAg(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrAg(PSe3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are two shorter (2.56 Å) and four longer (2.57 Å) Cr–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent CrSe6 octahedra. There are four shorter (2.88 Å) and two longer (2.89 Å) Ag–Se bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1226281

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; CrAg(PSe3)2; Ag-Cr-P-Se

OSTI Identifier:: 1664216

DOI:: https://doi.org/10.17188/1664216

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                    The Materials Project. Materials Data on CrAg(PSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664216.

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                    The Materials Project. Materials Data on CrAg(PSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664216

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                    The Materials Project. 2020.  
"Materials Data on CrAg(PSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664216.  https://www.osti.gov/servlets/purl/1664216. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1664216,

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

  author       = {The Materials Project},

  abstractNote = {CrAg(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrAg(PSe3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are two shorter (2.56 Å) and four longer (2.57 Å) Cr–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent CrSe6 octahedra. There are four shorter (2.88 Å) and two longer (2.89 Å) Ag–Se bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom.},

  doi          = {10.17188/1664216},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1664216

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