Materials Data on Cr3C2 by Materials Project

doi:10.17188/1275524

Title: Materials Data on Cr3C2 by Materials Project

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Abstract

Cr3C2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Cr–C bond length. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 1.99–2.41 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to eight Cr+2.67+ atoms. In the second C4- site, C4- is bonded to six Cr+2.67+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 56°.

Authors:: The Materials Project

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

Other Number(s):: mp-570112

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; Cr3C2; C-Cr

OSTI Identifier:: 1275524

DOI:: https://doi.org/10.17188/1275524

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                    The Materials Project. Materials Data on Cr3C2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275524.

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                    The Materials Project. Materials Data on Cr3C2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275524

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                    The Materials Project. 2020.  
"Materials Data on Cr3C2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275524.  https://www.osti.gov/servlets/purl/1275524. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1275524,

  title        = {Materials Data on Cr3C2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr3C2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Cr–C bond length. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 1.99–2.41 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to eight Cr+2.67+ atoms. In the second C4- site, C4- is bonded to six Cr+2.67+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 56°.},

  doi          = {10.17188/1275524},

  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/10.17188/1275524

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