Materials Data on BaNi9P5 by Materials Project

doi:10.17188/1206051

Title: Materials Data on BaNi9P5 by Materials Project

Abstract

BaNi9P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent P3- atoms. All Ba–P bond lengths are 3.37 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.36 Å. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.52 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.44+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.

Publication Date:: 2017-07-18

Other Number(s):: mp-3202

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; BaNi9P5; Ba-Ni-P

OSTI Identifier:: 1206051

DOI:: https://doi.org/10.17188/1206051

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                    The Materials Project. Materials Data on BaNi9P5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1206051.

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                    The Materials Project. Materials Data on BaNi9P5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206051

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                    The Materials Project. 2017.  
"Materials Data on BaNi9P5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206051.  https://www.osti.gov/servlets/purl/1206051. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1206051,

  title        = {Materials Data on BaNi9P5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaNi9P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent P3- atoms. All Ba–P bond lengths are 3.37 Å. There are two inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.36 Å. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.52 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.44+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to nine Ni+1.44+ atoms.},

  doi          = {10.17188/1206051},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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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)