Materials Data on Ba2PrF7 by Materials Project

doi:10.17188/1282909

Title: Materials Data on Ba2PrF7 by Materials Project

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Abstract

Ba2PrF7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.83 Å. Pr3+ is bonded to seven F1- atoms to form distorted corner-sharing PrF7 pentagonal bipyramids. There are a spread of Pr–F bond distances ranging from 2.35–2.40 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pr3+ atom. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Pr3+ atom. In the fifth F1- site, F1- ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-676002

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; Ba2PrF7; Ba-F-Pr

OSTI Identifier:: 1282909

DOI:: https://doi.org/10.17188/1282909

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                    The Materials Project. Materials Data on Ba2PrF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282909.

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                    The Materials Project. Materials Data on Ba2PrF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282909

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                    The Materials Project. 2020.  
"Materials Data on Ba2PrF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282909.  https://www.osti.gov/servlets/purl/1282909. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1282909,

  title        = {Materials Data on Ba2PrF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2PrF7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.83 Å. Pr3+ is bonded to seven F1- atoms to form distorted corner-sharing PrF7 pentagonal bipyramids. There are a spread of Pr–F bond distances ranging from 2.35–2.40 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pr3+ atom. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Pr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Pr3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Pr3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pr3+ atom.},

  doi          = {10.17188/1282909},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282909

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