Materials Data on Ce2CrN3 by Materials Project

doi:10.17188/1313109

Title: Materials Data on Ce2CrN3 by Materials Project

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Abstract

Ce2CrN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce3+ is bonded to seven N3- atoms to form a mixture of distorted edge, face, and corner-sharing CeN7 pentagonal bipyramids. There are a spread of Ce–N bond distances ranging from 2.38–2.56 Å. Cr3+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.87 Å) and two longer (2.06 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ce3+ and two equivalent Cr3+ atoms to form distorted NCe4Cr2 octahedra that share corners with fourteen NCe4Cr2 octahedra, edges with two equivalent NCe4Cr2 octahedra, and faces with four equivalent NCe5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second N3- site, N3- is bonded to five equivalent Ce3+ and one Cr3+ atom to form NCe5Cr octahedra that share corners with eleven NCe4Cr2 octahedra, edges with eight equivalent NCe5Cr octahedra, and faces with two equivalent NCe4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-9277

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; Ce2CrN3; Ce-Cr-N

OSTI Identifier:: 1313109

DOI:: https://doi.org/10.17188/1313109

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                    The Materials Project. Materials Data on Ce2CrN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313109.

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                    The Materials Project. Materials Data on Ce2CrN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313109

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                    The Materials Project. 2020.  
"Materials Data on Ce2CrN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313109.  https://www.osti.gov/servlets/purl/1313109. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1313109,

  title        = {Materials Data on Ce2CrN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce2CrN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce3+ is bonded to seven N3- atoms to form a mixture of distorted edge, face, and corner-sharing CeN7 pentagonal bipyramids. There are a spread of Ce–N bond distances ranging from 2.38–2.56 Å. Cr3+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.87 Å) and two longer (2.06 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ce3+ and two equivalent Cr3+ atoms to form distorted NCe4Cr2 octahedra that share corners with fourteen NCe4Cr2 octahedra, edges with two equivalent NCe4Cr2 octahedra, and faces with four equivalent NCe5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second N3- site, N3- is bonded to five equivalent Ce3+ and one Cr3+ atom to form NCe5Cr octahedra that share corners with eleven NCe4Cr2 octahedra, edges with eight equivalent NCe5Cr octahedra, and faces with two equivalent NCe4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.},

  doi          = {10.17188/1313109},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313109

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