Materials Data on Ba2Fe4AsP3 by Materials Project

doi:10.17188/1717172

Title: Materials Data on Ba2Fe4AsP3 by Materials Project

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Abstract

Ba2Fe4AsP3 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are four shorter (3.39 Å) and two longer (3.43 Å) Ba–P bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are a spread of Ba–P bond distances ranging from 3.39–3.42 Å. Fe2+ is bonded to one As3- and three P3- atoms to form a mixture of edge and corner-sharing FeAsP3 tetrahedra. The Fe–As bond length is 2.32 Å. All Fe–P bond lengths are 2.20 Å. As3- is bonded in a 8-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1228429

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ba2Fe4AsP3; As-Ba-Fe-P

OSTI Identifier:: 1717172

DOI:: https://doi.org/10.17188/1717172

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                    The Materials Project. Materials Data on Ba2Fe4AsP3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717172.

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                    The Materials Project. Materials Data on Ba2Fe4AsP3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717172

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                    The Materials Project. 2020.  
"Materials Data on Ba2Fe4AsP3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717172.  https://www.osti.gov/servlets/purl/1717172. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1717172,

  title        = {Materials Data on Ba2Fe4AsP3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Fe4AsP3 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are four shorter (3.39 Å) and two longer (3.43 Å) Ba–P bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are a spread of Ba–P bond distances ranging from 3.39–3.42 Å. Fe2+ is bonded to one As3- and three P3- atoms to form a mixture of edge and corner-sharing FeAsP3 tetrahedra. The Fe–As bond length is 2.32 Å. All Fe–P bond lengths are 2.20 Å. As3- is bonded in a 8-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. In the third P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms.},

  doi          = {10.17188/1717172},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1717172

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