Materials Data on BaPr2FeS5 by Materials Project

doi:10.17188/1187456

Title: Materials Data on BaPr2FeS5 by Materials Project

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Abstract

BaPr2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.40 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.08 Å. Fe2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing SBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-10912

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; BaPr2FeS5; Ba-Fe-Pr-S

OSTI Identifier:: 1187456

DOI:: https://doi.org/10.17188/1187456

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                    The Materials Project. Materials Data on BaPr2FeS5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187456.

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                    The Materials Project. Materials Data on BaPr2FeS5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187456

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                    The Materials Project. 2020.  
"Materials Data on BaPr2FeS5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187456.  https://www.osti.gov/servlets/purl/1187456. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1187456,

  title        = {Materials Data on BaPr2FeS5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaPr2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.40 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.08 Å. Fe2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing SBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.},

  doi          = {10.17188/1187456},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1187456

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