Materials Data on PrIn2Cl5 by Materials Project

doi:10.17188/1280944

Title: Materials Data on PrIn2Cl5 by Materials Project

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Abstract

PrIn2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded to seven Cl1- atoms to form edge-sharing PrCl7 pentagonal bipyramids. There are a spread of Pr–Cl bond distances ranging from 2.80–2.89 Å. In1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.21–3.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Pr3+ and four equivalent In1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pr3+ and four equivalent In1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pr3+ and two equivalent In1+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-650026

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; PrIn2Cl5; Cl-In-Pr

OSTI Identifier:: 1280944

DOI:: https://doi.org/10.17188/1280944

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                    The Materials Project. Materials Data on PrIn2Cl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280944.

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                    The Materials Project. Materials Data on PrIn2Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280944

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                    The Materials Project. 2020.  
"Materials Data on PrIn2Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280944.  https://www.osti.gov/servlets/purl/1280944. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1280944,

  title        = {Materials Data on PrIn2Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrIn2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded to seven Cl1- atoms to form edge-sharing PrCl7 pentagonal bipyramids. There are a spread of Pr–Cl bond distances ranging from 2.80–2.89 Å. In1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.21–3.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Pr3+ and four equivalent In1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pr3+ and four equivalent In1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pr3+ and two equivalent In1+ atoms.},

  doi          = {10.17188/1280944},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280944

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