Materials Data on Nb3B4 by Materials Project

doi:10.17188/1186851

Title: Materials Data on Nb3B4 by Materials Project

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Abstract

Nb3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are eight shorter (2.47 Å) and four longer (2.51 Å) Nb–B bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Nb–B bond distances ranging from 2.39–2.59 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to seven Nb2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Nb2+ and three B+1.50- atoms. The B–B bond length is 1.82 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-10255

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; Nb3B4; B-Nb

OSTI Identifier:: 1186851

DOI:: https://doi.org/10.17188/1186851

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                    The Materials Project. Materials Data on Nb3B4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1186851.

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                    The Materials Project. Materials Data on Nb3B4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1186851

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                    The Materials Project. 2020.  
"Materials Data on Nb3B4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1186851.  https://www.osti.gov/servlets/purl/1186851. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1186851,

  title        = {Materials Data on Nb3B4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are eight shorter (2.47 Å) and four longer (2.51 Å) Nb–B bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Nb–B bond distances ranging from 2.39–2.59 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to seven Nb2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Nb2+ and three B+1.50- atoms. The B–B bond length is 1.82 Å.},

  doi          = {10.17188/1186851},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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