Materials Data on PrBrCl2 by Materials Project

doi:10.17188/1663521

Title: Materials Data on PrBrCl2 by Materials Project

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Abstract

PrBrCl2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Br1- and seven Cl1- atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.01 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four Br1- and five Cl1- atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.93–3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1219679

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; PrBrCl2; Br-Cl-Pr

OSTI Identifier:: 1663521

DOI:: https://doi.org/10.17188/1663521

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                    The Materials Project. Materials Data on PrBrCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663521.

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                    The Materials Project. Materials Data on PrBrCl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663521

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                    The Materials Project. 2020.  
"Materials Data on PrBrCl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663521.  https://www.osti.gov/servlets/purl/1663521. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1663521,

  title        = {Materials Data on PrBrCl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrBrCl2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Br1- and seven Cl1- atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.01 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four Br1- and five Cl1- atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Pr–Br bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.93–3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms.},

  doi          = {10.17188/1663521},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1663521

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