Materials Data on Pr5C2Cl9 by Materials Project

doi:10.17188/1273930

Title: Materials Data on Pr5C2Cl9 by Materials Project

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Abstract

Pr5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.91–3.41 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.87–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.34 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.12 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.84–3.47 Å. In the fifth Pr3+ site, Pr3+ is bonded tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-567555

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; Pr5C2Cl9; C-Cl-Pr

OSTI Identifier:: 1273930

DOI:: https://doi.org/10.17188/1273930

Citation Formats


                    The Materials Project. Materials Data on Pr5C2Cl9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273930.

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                    The Materials Project. Materials Data on Pr5C2Cl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273930

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                    The Materials Project. 2020.  
"Materials Data on Pr5C2Cl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273930.  https://www.osti.gov/servlets/purl/1273930. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1273930,

  title        = {Materials Data on Pr5C2Cl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.91–3.41 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.87–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.34 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.12 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.84–3.47 Å. In the fifth Pr3+ site, Pr3+ is bonded to one C3- and six Cl1- atoms to form a mixture of distorted edge and corner-sharing PrCCl6 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Cl bond distances ranging from 2.83–3.14 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Pr3+ atoms.},

  doi          = {10.17188/1273930},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1273930

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