Materials Data on Nb3Re3B4 by Materials Project

doi:10.17188/1656413

Title: Materials Data on Nb3Re3B4 by Materials Project

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Abstract

Nb3Re3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Re and four B atoms. Both Nb–Re bond lengths are 2.71 Å. There are a spread of Nb–B bond distances ranging from 2.36–2.78 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six B atoms. There are two shorter (2.40 Å) and four longer (2.44 Å) Nb–B bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Re–B bond lengths are 2.22 Å. In the second Re site, Re is bonded in a 6-coordinate geometry to six B atoms. There are a spread of Re–B bond distances ranging from 2.27–2.33 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Nb, four equivalent Re, and one B atom. The B–B bond length is 1.85 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Nb,more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1220688

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; Nb3Re3B4; B-Nb-Re

OSTI Identifier:: 1656413

DOI:: https://doi.org/10.17188/1656413

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                    The Materials Project. Materials Data on Nb3Re3B4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656413.

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                    The Materials Project. Materials Data on Nb3Re3B4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656413

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                    The Materials Project. 2020.  
"Materials Data on Nb3Re3B4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656413.  https://www.osti.gov/servlets/purl/1656413. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1656413,

  title        = {Materials Data on Nb3Re3B4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3Re3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Re and four B atoms. Both Nb–Re bond lengths are 2.71 Å. There are a spread of Nb–B bond distances ranging from 2.36–2.78 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six B atoms. There are two shorter (2.40 Å) and four longer (2.44 Å) Nb–B bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Re–B bond lengths are 2.22 Å. In the second Re site, Re is bonded in a 6-coordinate geometry to six B atoms. There are a spread of Re–B bond distances ranging from 2.27–2.33 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Nb, four equivalent Re, and one B atom. The B–B bond length is 1.85 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Nb, four equivalent Re, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to four Nb, four Re, and one B atom. The B–B bond length is 1.99 Å.},

  doi          = {10.17188/1656413},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1656413

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