Materials Data on Ag3S by Materials Project

doi:10.17188/1717375

Title: Materials Data on Ag3S by Materials Project

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Abstract

Ag2SAg is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.89–3.02 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. In the second Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. In the third Ag site, Ag is bonded to eight Ag and four equivalent S atomsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1183254

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; Ag3S; Ag-S

OSTI Identifier:: 1717375

DOI:: https://doi.org/10.17188/1717375

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                    The Materials Project. Materials Data on Ag3S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717375.

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                    The Materials Project. Materials Data on Ag3S by Materials Project.  United States.  doi:https://doi.org/10.17188/1717375

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                    The Materials Project. 2020.  
"Materials Data on Ag3S by Materials Project".  United States.  doi:https://doi.org/10.17188/1717375.  https://www.osti.gov/servlets/purl/1717375. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1717375,

  title        = {Materials Data on Ag3S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag2SAg is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.89–3.02 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. In the second Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. In the third Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.89–3.02 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. S is bonded to twelve Ag atoms to form SAg12 cuboctahedra that share corners with six equivalent SAg12 cuboctahedra, corners with twelve AgAg8S4 cuboctahedra, edges with eighteen AgAg8S4 cuboctahedra, faces with eight equivalent SAg12 cuboctahedra, and faces with twelve AgAg8S4 cuboctahedra.},

  doi          = {10.17188/1717375},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1717375

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