Materials Data on WF5 by Materials Project

doi:10.17188/1319586

Title: Materials Data on WF5 by Materials Project

Abstract

WF5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two WF5 sheets oriented in the (0, 0, 1) direction. W5+ is bonded to eight F1- atoms to form a mixture of edge and corner-sharing WF8 hexagonal bipyramids. There are a spread of W–F bond distances ranging from 1.91–2.21 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent W5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent W5+ atoms.

Publication Date:: 2020-07-23

Other Number(s):: mvc-15907

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; WF5; F-W

OSTI Identifier:: 1319586

DOI:: 10.17188/1319586

Citation Formats


                    The Materials Project. Materials Data on WF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319586.

Copy to clipboard


                    The Materials Project. Materials Data on WF5 by Materials Project.  United States.  doi:10.17188/1319586.

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on WF5 by Materials Project".  United States.  doi:10.17188/1319586.  https://www.osti.gov/servlets/purl/1319586. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1319586,

  title        = {Materials Data on WF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {WF5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two WF5 sheets oriented in the (0, 0, 1) direction. W5+ is bonded to eight F1- atoms to form a mixture of edge and corner-sharing WF8 hexagonal bipyramids. There are a spread of W–F bond distances ranging from 1.91–2.21 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent W5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent W5+ atoms.},

  doi          = {10.17188/1319586},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1319586

Save / Share:

Export Metadata

Save to My Library

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 »

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

Materials Data on WF5 (SG:63) by Materials Project

Dataset The Materials Project

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 Al(WF5)3 (SG:11) by Materials Project

Dataset The Materials Project

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 Y(WF5)3 (SG:11) by Materials Project

Dataset The Materials Project

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 WF5 by Materials Project

Dataset The Materials Project

WF5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one WF5 ribbon oriented in the (1, 0, 1) direction. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of W–F bond distances ranging from 1.89–2.06 Å. In the second W5+ site, W5+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of W–F bond distances rangingmore »« less
Materials Data on WF5 by Materials Project

Dataset The Materials Project

WF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two WF5 ribbons oriented in the (0, 0, 1) direction. W5+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of W–F bond distances ranging from 1.88–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the third F1- site, F1-more »« less

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)