Materials Data on Pr(IO3)3 by Materials Project

doi:10.17188/1269303

Title: Materials Data on Pr(IO3)3 by Materials Project

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Abstract

Pr(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.87 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.84 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometrymore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-556346

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; Pr(IO3)3; I-O-Pr

OSTI Identifier:: 1269303

DOI:: https://doi.org/10.17188/1269303

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                    The Materials Project. Materials Data on Pr(IO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269303.

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                    The Materials Project. Materials Data on Pr(IO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269303

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                    The Materials Project. 2020.  
"Materials Data on Pr(IO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269303.  https://www.osti.gov/servlets/purl/1269303. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1269303,

  title        = {Materials Data on Pr(IO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.87 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.84 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.78 Å. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},

  doi          = {10.17188/1269303},

  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/10.17188/1269303

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Materials Data on Pr(IO3)3 by Materials Project

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