Materials Data on P2W by Materials Project

doi:10.17188/1187741

Title: Materials Data on P2W by Materials Project

Abstract

WP2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. W6+ is bonded to seven P3- atoms to form a mixture of distorted corner, edge, and face-sharing WP7 pentagonal bipyramids. There are five shorter (2.50 Å) and two longer (2.51 Å) W–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to four equivalent W6+ and one P3- atom. The P–P bond length is 2.17 Å. In the second P3- site, P3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent W6+ and one P3- atom.

Publication Date:: 2020-07-17

Other Number(s):: mp-11328

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; P2W; P-W

OSTI Identifier:: 1187741

DOI:: https://doi.org/10.17188/1187741

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                    The Materials Project. Materials Data on P2W by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187741.

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                    The Materials Project. Materials Data on P2W by Materials Project.  United States.  doi:https://doi.org/10.17188/1187741

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                    The Materials Project. 2020.  
"Materials Data on P2W by Materials Project".  United States.  doi:https://doi.org/10.17188/1187741.  https://www.osti.gov/servlets/purl/1187741. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1187741,

  title        = {Materials Data on P2W by Materials Project},

  author       = {The Materials Project},

  abstractNote = {WP2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. W6+ is bonded to seven P3- atoms to form a mixture of distorted corner, edge, and face-sharing WP7 pentagonal bipyramids. There are five shorter (2.50 Å) and two longer (2.51 Å) W–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to four equivalent W6+ and one P3- atom. The P–P bond length is 2.17 Å. In the second P3- site, P3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent W6+ and one P3- atom.},

  doi          = {10.17188/1187741},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187741

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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)