Materials Data on Pr5C2Br9 by Materials Project

doi:10.17188/1203790

Title: Materials Data on Pr5C2Br9 by Materials Project

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Abstract

Pr5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C3- and five Br1- atoms to form a mixture of distorted edge and corner-sharing PrC2Br5 pentagonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.98–3.30 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one C3- and six Br1- atoms. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.97–3.50 Å. In the third Pr3+ site, Pr3+ is bonded to two C3- and five Br1- atoms to form a mixture of distorted edge and corner-sharing PrC2Br5 pentagonal bipyramids. There are one shorter (2.48 Å) and one longer (2.51 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.98–3.26 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to one C3- and five Br1- atoms. The Pr–C bond length is 2.35 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-29416

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; Pr5C2Br9; Br-C-Pr

OSTI Identifier:: 1203790

DOI:: https://doi.org/10.17188/1203790

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                    The Materials Project. Materials Data on Pr5C2Br9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203790.

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                    The Materials Project. Materials Data on Pr5C2Br9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203790

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                    The Materials Project. 2020.  
"Materials Data on Pr5C2Br9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203790.  https://www.osti.gov/servlets/purl/1203790. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1203790,

  title        = {Materials Data on Pr5C2Br9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C3- and five Br1- atoms to form a mixture of distorted edge and corner-sharing PrC2Br5 pentagonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.98–3.30 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one C3- and six Br1- atoms. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.97–3.50 Å. In the third Pr3+ site, Pr3+ is bonded to two C3- and five Br1- atoms to form a mixture of distorted edge and corner-sharing PrC2Br5 pentagonal bipyramids. There are one shorter (2.48 Å) and one longer (2.51 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.98–3.26 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to one C3- and five Br1- atoms. The Pr–C bond length is 2.35 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 3.00–3.49 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 1.44 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.},

  doi          = {10.17188/1203790},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1203790

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