Materials Data on Pr(AlBr4)3 by Materials Project

doi:10.17188/1274092

Title: Materials Data on Pr(AlBr4)3 by Materials Project

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Abstract

Pr(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Pr(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Pr3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pr–Br bond distances ranging from 3.00–3.17 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Pr3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Pr3+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Pr3+ and one Al3+ atom. In the fifth Br1- site, Br1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-567874

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(AlBr4)3; Al-Br-Pr

OSTI Identifier:: 1274092

DOI:: https://doi.org/10.17188/1274092

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                    The Materials Project. Materials Data on Pr(AlBr4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274092.

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                    The Materials Project. Materials Data on Pr(AlBr4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274092

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                    The Materials Project. 2020.  
"Materials Data on Pr(AlBr4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274092.  https://www.osti.gov/servlets/purl/1274092. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1274092,

  title        = {Materials Data on Pr(AlBr4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Pr(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Pr3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pr–Br bond distances ranging from 3.00–3.17 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Pr3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Pr3+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Pr3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Pr3+ and one Al3+ atom.},

  doi          = {10.17188/1274092},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1274092

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