Materials Data on PrB2ClO4 by Materials Project

doi:10.17188/1269358

Title: Materials Data on PrB2ClO4 by Materials Project

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Abstract

PrB2O4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.89 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.23 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-556450

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; PrB2ClO4; B-Cl-O-Pr

OSTI Identifier:: 1269358

DOI:: https://doi.org/10.17188/1269358

Citation Formats


                    The Materials Project. Materials Data on PrB2ClO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269358.

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                    The Materials Project. Materials Data on PrB2ClO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269358

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                    The Materials Project. 2020.  
"Materials Data on PrB2ClO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269358.  https://www.osti.gov/servlets/purl/1269358. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1269358,

  title        = {Materials Data on PrB2ClO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrB2O4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.89 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.23 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.},

  doi          = {10.17188/1269358},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269358

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