Materials Data on Ag3SI by Materials Project

doi:10.17188/1282407

Title: Materials Data on Ag3SI by Materials Project

Abstract

Ag3SI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ag3SI sheet oriented in the (1, 1, -1) direction. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a single-bond geometry to one Ag1+ and one S2- atom. The Ag–Ag bond length is 2.08 Å. The Ag–S bond length is 1.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, one S2-, and two I1- atoms. The Ag–S bond length is 2.61 Å. There are one shorter (2.85 Å) and one longer (3.35 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two S2- and one I1- atom. There are one shorter (2.79 Å) and one longer (2.80 Å) Ag–S bond lengths. The Ag–I bond length is 2.71 Å. In the fourth Ag1+ site, Ag1+ is bonded in a single-bond geometry to one Ag1+ and one S2- atom. The Ag–Ag bond length is 2.01 Å. The Ag–S bond length is 1.17 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, one S2-, and two I1- atoms.more »« less

Publication Date:: 2013-10-26

Other Number(s):: mp-673825

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ag3SI; Ag-I-S

OSTI Identifier:: 1282407

DOI:: 10.17188/1282407

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                    The Materials Project. Materials Data on Ag3SI by Materials Project.  United States: N. p., 2013. 
        Web.  doi:10.17188/1282407.

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                    The Materials Project. Materials Data on Ag3SI by Materials Project.  United States.  doi:10.17188/1282407.

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                    The Materials Project. 2013.  
"Materials Data on Ag3SI by Materials Project".  United States.  doi:10.17188/1282407.  https://www.osti.gov/servlets/purl/1282407. Pub date:Sat Oct 26 00:00:00 EDT 2013

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@article{osti_1282407,

  title        = {Materials Data on Ag3SI by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag3SI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ag3SI sheet oriented in the (1, 1, -1) direction. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a single-bond geometry to one Ag1+ and one S2- atom. The Ag–Ag bond length is 2.08 Å. The Ag–S bond length is 1.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, one S2-, and two I1- atoms. The Ag–S bond length is 2.61 Å. There are one shorter (2.85 Å) and one longer (3.35 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two S2- and one I1- atom. There are one shorter (2.79 Å) and one longer (2.80 Å) Ag–S bond lengths. The Ag–I bond length is 2.71 Å. In the fourth Ag1+ site, Ag1+ is bonded in a single-bond geometry to one Ag1+ and one S2- atom. The Ag–Ag bond length is 2.01 Å. The Ag–S bond length is 1.17 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, one S2-, and two I1- atoms. The Ag–S bond length is 2.57 Å. There are one shorter (2.86 Å) and one longer (3.34 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one I1- atom. The Ag–I bond length is 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Ag1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to three Ag1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Ag1+ atoms.},

  doi          = {10.17188/1282407},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2013},

  month        = {10}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)