Materials Data on Nb4Zn2C by Materials Project

doi:10.17188/1262568

Title: Materials Data on Nb4Zn2C by Materials Project

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Abstract

Nb4Zn2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Zn and two equivalent C atoms. There are two shorter (2.74 Å) and two longer (3.04 Å) Nb–Zn bond lengths. Both Nb–C bond lengths are 2.25 Å. In the second Nb site, Nb is bonded to six equivalent Zn atoms to form distorted edge-sharing NbZn6 cuboctahedra. All Nb–Zn bond lengths are 2.63 Å. Zn is bonded in a 12-coordinate geometry to nine Nb and three equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. C is bonded to six equivalent Nb atoms to form corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 40°.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-505525

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; Nb4Zn2C; C-Nb-Zn

OSTI Identifier:: 1262568

DOI:: https://doi.org/10.17188/1262568

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                    The Materials Project. Materials Data on Nb4Zn2C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262568.

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                    The Materials Project. Materials Data on Nb4Zn2C by Materials Project.  United States.  doi:https://doi.org/10.17188/1262568

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                    The Materials Project. 2020.  
"Materials Data on Nb4Zn2C by Materials Project".  United States.  doi:https://doi.org/10.17188/1262568.  https://www.osti.gov/servlets/purl/1262568. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1262568,

  title        = {Materials Data on Nb4Zn2C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb4Zn2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Zn and two equivalent C atoms. There are two shorter (2.74 Å) and two longer (3.04 Å) Nb–Zn bond lengths. Both Nb–C bond lengths are 2.25 Å. In the second Nb site, Nb is bonded to six equivalent Zn atoms to form distorted edge-sharing NbZn6 cuboctahedra. All Nb–Zn bond lengths are 2.63 Å. Zn is bonded in a 12-coordinate geometry to nine Nb and three equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. C is bonded to six equivalent Nb atoms to form corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 40°.},

  doi          = {10.17188/1262568},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262568

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