Materials Data on Pr3(BN2)2 by Materials Project

doi:10.17188/1204035

Title: Materials Data on Pr3(BN2)2 by Materials Project

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Abstract

Pr3B2N4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded to six equivalent N3- atoms to form distorted edge-sharing PrN6 pentagonal pyramids. There are two shorter (2.51 Å) and four longer (2.59 Å) Pr–N bond lengths. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Pr–N bond lengths are 2.71 Å. B is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.48 Å. N3- is bonded in a distorted single-bond geometry to five Pr4+ and one B atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-29587

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; Pr3(BN2)2; B-N-Pr

OSTI Identifier:: 1204035

DOI:: https://doi.org/10.17188/1204035

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                    The Materials Project. Materials Data on Pr3(BN2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204035.

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                    The Materials Project. Materials Data on Pr3(BN2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204035

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                    The Materials Project. 2020.  
"Materials Data on Pr3(BN2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204035.  https://www.osti.gov/servlets/purl/1204035. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1204035,

  title        = {Materials Data on Pr3(BN2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3B2N4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded to six equivalent N3- atoms to form distorted edge-sharing PrN6 pentagonal pyramids. There are two shorter (2.51 Å) and four longer (2.59 Å) Pr–N bond lengths. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Pr–N bond lengths are 2.71 Å. B is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.48 Å. N3- is bonded in a distorted single-bond geometry to five Pr4+ and one B atom.},

  doi          = {10.17188/1204035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204035

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