Materials Data on Nb3Cr3C by Materials Project

doi:10.17188/1192680

Title: Materials Data on Nb3Cr3C by Materials Project

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Abstract

Nb3Cr3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a distorted bent 150 degrees geometry to six Cr and two equivalent C atoms. There are two shorter (2.82 Å) and four longer (2.94 Å) Nb–Cr bond lengths. Both Nb–C bond lengths are 2.19 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six Cr atoms to form distorted CrNb6Cr6 cuboctahedra that share corners with nine CrNb6Cr6 cuboctahedra, corners with three equivalent CNb6 octahedra, faces with thirteen CrNb6Cr6 cuboctahedra, and faces with three equivalent CNb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.47 Å) and three longer (2.57 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, edges with six equivalent CNb6 octahedra, and faces with fourteen CrNb6Cr6 cuboctahedra. C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, corners with six equivalent CNb6 octahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-17768

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; Nb3Cr3C; C-Cr-Nb

OSTI Identifier:: 1192680

DOI:: https://doi.org/10.17188/1192680

Citation Formats


                    The Materials Project. Materials Data on Nb3Cr3C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192680.

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                    The Materials Project. Materials Data on Nb3Cr3C by Materials Project.  United States.  doi:https://doi.org/10.17188/1192680

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                    The Materials Project. 2020.  
"Materials Data on Nb3Cr3C by Materials Project".  United States.  doi:https://doi.org/10.17188/1192680.  https://www.osti.gov/servlets/purl/1192680. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1192680,

  title        = {Materials Data on Nb3Cr3C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3Cr3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a distorted bent 150 degrees geometry to six Cr and two equivalent C atoms. There are two shorter (2.82 Å) and four longer (2.94 Å) Nb–Cr bond lengths. Both Nb–C bond lengths are 2.19 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six Cr atoms to form distorted CrNb6Cr6 cuboctahedra that share corners with nine CrNb6Cr6 cuboctahedra, corners with three equivalent CNb6 octahedra, faces with thirteen CrNb6Cr6 cuboctahedra, and faces with three equivalent CNb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.47 Å) and three longer (2.57 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, edges with six equivalent CNb6 octahedra, and faces with fourteen CrNb6Cr6 cuboctahedra. C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, corners with six equivalent CNb6 octahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with six equivalent CrNb6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.},

  doi          = {10.17188/1192680},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192680

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