Materials Data on Pr3Cr10N11 by Materials Project

doi:10.17188/1728841

Title: Materials Data on Pr3Cr10N11 by Materials Project

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Abstract

Pr3Cr10N11 crystallizes in the cubic Fm-3m 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 2.55–2.77 Å. There are two inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CrN4 trigonal pyramids. There is two shorter (1.92 Å) and two longer (1.96 Å) Cr–N bond length. In the second Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 tetrahedra. There is three shorter (1.86 Å) and one longer (2.13 Å) Cr–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted square co-planar geometry to two equivalent Pr3+ and four Cr+2.40+ atoms. In the second N3- site, N3- is bonded to three equivalent Pr3+ and three equivalent Cr+2.40+ atoms to form distorted NPr3Cr3 octahedra that share corners with six equivalent NPr3Cr3 octahedra, edges with three equivalent NPr3Cr3 octahedra, and a faceface with one NPr6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. In the third N3- site, N3-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1209943

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; Pr3Cr10N11; Cr-N-Pr

OSTI Identifier:: 1728841

DOI:: https://doi.org/10.17188/1728841

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                    The Materials Project. Materials Data on Pr3Cr10N11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728841.

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                    The Materials Project. Materials Data on Pr3Cr10N11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728841

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                    The Materials Project. 2020.  
"Materials Data on Pr3Cr10N11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728841.  https://www.osti.gov/servlets/purl/1728841. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1728841,

  title        = {Materials Data on Pr3Cr10N11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3Cr10N11 crystallizes in the cubic Fm-3m 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 2.55–2.77 Å. There are two inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CrN4 trigonal pyramids. There is two shorter (1.92 Å) and two longer (1.96 Å) Cr–N bond length. In the second Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 tetrahedra. There is three shorter (1.86 Å) and one longer (2.13 Å) Cr–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted square co-planar geometry to two equivalent Pr3+ and four Cr+2.40+ atoms. In the second N3- site, N3- is bonded to three equivalent Pr3+ and three equivalent Cr+2.40+ atoms to form distorted NPr3Cr3 octahedra that share corners with six equivalent NPr3Cr3 octahedra, edges with three equivalent NPr3Cr3 octahedra, and a faceface with one NPr6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. In the third N3- site, N3- is bonded to six equivalent Pr3+ atoms to form face-sharing NPr6 octahedra. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Cr+2.40+ atoms.},

  doi          = {10.17188/1728841},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1728841

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