Materials Data on Pr2SiC(NO2)2 by Materials Project

doi:10.17188/1745016

Title: Materials Data on Pr2SiC(NO2)2 by Materials Project

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Abstract

Pr2SiC(NO2)2 crystallizes in the triclinic P-1 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 four N3- and five O2- atoms. There are a spread of Pr–N bond distances ranging from 2.59–3.03 Å. There are a spread of Pr–O bond distances ranging from 2.49–2.62 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.33–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Pr3+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Pr3+ and one C4+ atom. There are four inequivalent O2- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1186715

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; Pr2SiC(NO2)2; C-N-O-Pr-Si

OSTI Identifier:: 1745016

DOI:: https://doi.org/10.17188/1745016

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                    The Materials Project. Materials Data on Pr2SiC(NO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745016.

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                    The Materials Project. Materials Data on Pr2SiC(NO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745016

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                    The Materials Project. 2020.  
"Materials Data on Pr2SiC(NO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745016.  https://www.osti.gov/servlets/purl/1745016. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1745016,

  title        = {Materials Data on Pr2SiC(NO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2SiC(NO2)2 crystallizes in the triclinic P-1 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 four N3- and five O2- atoms. There are a spread of Pr–N bond distances ranging from 2.59–3.03 Å. There are a spread of Pr–O bond distances ranging from 2.49–2.62 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.33–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Pr3+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Pr3+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom.},

  doi          = {10.17188/1745016},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1745016

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