Materials Data on Ag2Se by Materials Project

doi:10.17188/1289645

Title: Materials Data on Ag2Se by Materials Project

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Abstract

Ag2Se crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.07 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–3.12 Å. Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-754954

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; Ag2Se; Ag-Se

OSTI Identifier:: 1289645

DOI:: https://doi.org/10.17188/1289645

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                    The Materials Project. Materials Data on Ag2Se by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289645.

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                    The Materials Project. Materials Data on Ag2Se by Materials Project.  United States.  doi:https://doi.org/10.17188/1289645

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                    The Materials Project. 2020.  
"Materials Data on Ag2Se by Materials Project".  United States.  doi:https://doi.org/10.17188/1289645.  https://www.osti.gov/servlets/purl/1289645. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289645,

  title        = {Materials Data on Ag2Se by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag2Se crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.07 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–3.12 Å. Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.},

  doi          = {10.17188/1289645},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289645

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Materials Data on Ag2Se by Materials Project

Dataset The Materials Project

Ag2Se crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.74–2.89 Å. Se2- is bonded to eight equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SeAg8 hexagonal bipyramids.
Materials Data on Ag2Se by Materials Project

Dataset The Materials Project

Ag2Se crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Ag1+ and three equivalent Se2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.70–2.90 Å. There are a spread of Ag–Se bond distances ranging from 2.63–2.92 Å. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+ and six equivalent Se2- atoms. Both Ag–Ag bond lengths are 2.80 Å. There are four shorter (3.05 Å) and two longer (3.18 Å)more »« less
Materials Data on Ag2Se by Materials Project

Dataset The Materials Project

Ag2Se crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent Se2- atoms. There are one shorter (2.56 Å) and one longer (2.58 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are two shorter (2.64 Å) and one longer (2.87 Å) Ag–Se bond lengths. Se2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
Materials Data on Ag2Se by Materials Project

Dataset The Materials Project

Ag2Se is Cotunnite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.67–2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.73–2.96 Å. Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.
Materials Data on Ag2Se by Materials Project

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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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