Materials Data on Pr(C2N3)3 by Materials Project

doi:10.17188/1274031

Title: Materials Data on Pr(C2N3)3 by Materials Project

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Abstract

Pr(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.54–2.98 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Pr3+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Pr3+ and two equivalent C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one C4+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-567763

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(C2N3)3; C-N-Pr

OSTI Identifier:: 1274031

DOI:: https://doi.org/10.17188/1274031

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                    The Materials Project. Materials Data on Pr(C2N3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274031.

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                    The Materials Project. Materials Data on Pr(C2N3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274031

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                    The Materials Project. 2020.  
"Materials Data on Pr(C2N3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274031.  https://www.osti.gov/servlets/purl/1274031. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1274031,

  title        = {Materials Data on Pr(C2N3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.54–2.98 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Pr3+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Pr3+ and two equivalent C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one C4+ atom.},

  doi          = {10.17188/1274031},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274031

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