Materials Data on Pr7(BrO6)3 by Materials Project

doi:10.17188/1742004

Title: Materials Data on Pr7(BrO6)3 by Materials Project

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Abstract

Pr7O18(Br)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six hydrobromic acid molecules and one Pr7O18 framework. In the Pr7O18 framework, there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.51 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.79 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.49 Å) and six longer (2.55 Å) Pr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms. In the fourthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1210531

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; Pr7(BrO6)3; Br-O-Pr

OSTI Identifier:: 1742004

DOI:: https://doi.org/10.17188/1742004

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                    The Materials Project. Materials Data on Pr7(BrO6)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1742004.

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                    The Materials Project. Materials Data on Pr7(BrO6)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1742004

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                    The Materials Project. 2020.  
"Materials Data on Pr7(BrO6)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1742004.  https://www.osti.gov/servlets/purl/1742004. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1742004,

  title        = {Materials Data on Pr7(BrO6)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr7O18(Br)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six hydrobromic acid molecules and one Pr7O18 framework. In the Pr7O18 framework, there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.51 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.79 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.49 Å) and six longer (2.55 Å) Pr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Pr3+ and one O2- atom.},

  doi          = {10.17188/1742004},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1742004

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