Materials Data on FeAg3 by Materials Project

doi:10.17188/1282198

Title: Materials Data on FeAg3 by Materials Project

Abstract

FeAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.80 Å) and six longer (3.23 Å) Fe–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ag atoms. All Ag–Ag bond lengths are 2.80 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Fe and eight equivalent Ag atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-23

Other Number(s):: mp-973533

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; FeAg3; Ag-Fe

OSTI Identifier:: 1282198

DOI:: 10.17188/1282198

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on FeAg3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282198.

Copy to clipboard


                    Persson, Kristin, & Project, Materials. Materials Data on FeAg3 by Materials Project.  United States.  doi:10.17188/1282198.

Copy to clipboard


                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on FeAg3 by Materials Project".  United States.  doi:10.17188/1282198.  https://www.osti.gov/servlets/purl/1282198. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1282198,

  title        = {Materials Data on FeAg3 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {FeAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.80 Å) and six longer (3.23 Å) Fe–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ag atoms. All Ag–Ag bond lengths are 2.80 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Fe and eight equivalent Ag atoms.},

  doi          = {10.17188/1282198},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1282198

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Persson, Kristin

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 »

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on FeAg3(CN)6 by Materials Project

Dataset Persson, Kristin ; Project, Materials

Fe(Ag(CN)2)3 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one iron molecule and three Ag(CN)2 clusters. In each Ag(CN)2 cluster, Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.04 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ag1+ and one C2+ atom.
Materials Data on FeAg3 by Materials Project

Dataset Persson, Kristin ; Project, Materials

FeAg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Ag atoms to form FeAg12 cuboctahedra that share corners with six equivalent FeAg12 cuboctahedra, corners with twelve equivalent AgFe4Ag8 cuboctahedra, edges with eighteen equivalent AgFe4Ag8 cuboctahedra, faces with eight equivalent FeAg12 cuboctahedra, and faces with twelve equivalent AgFe4Ag8 cuboctahedra. There are six shorter (2.84 Å) and six longer (2.89 Å) Fe–Ag bond lengths. Ag is bonded to four equivalent Fe and eight equivalent Ag atoms to form AgFe4Ag8 cuboctahedra that share corners with four equivalent FeAg12 cuboctahedra,more »« less
Materials Data on Sr2CoClO3 (SG:129) by Materials Project

Dataset Persson, Kristin

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
Materials Data on Sr2MnCuSO3 (SG:129) by Materials Project

Dataset Persson, Kristin

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
Materials Data on TlV3Cu5O13 (SG:2) by Materials Project

Dataset Persson, Kristin

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

Similar Records

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)