Materials Data on Nb3B4W3 by Materials Project

doi:10.17188/1676997

Title: Materials Data on Nb3B4W3 by Materials Project

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Abstract

Nb3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Nb–B bond distances ranging from 2.47–2.52 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.44 Å) and two longer (2.50 Å) Nb–B bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.41 Å) and two longer (2.49 Å) W–B bond lengths. In the second W2+ site, W2+ is bonded in a hexagonal planar geometry to six B3- atoms. There are four shorter (2.39 Å) and two longer (2.47 Å) W–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Nb2+, six W2+, and one B3- atom. The B–B bond length is 1.90 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Nb2+, four equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1220641

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; Nb3B4W3; B-Nb-W

OSTI Identifier:: 1676997

DOI:: https://doi.org/10.17188/1676997

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                    The Materials Project. Materials Data on Nb3B4W3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676997.

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                    The Materials Project. Materials Data on Nb3B4W3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676997

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                    The Materials Project. 2020.  
"Materials Data on Nb3B4W3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676997.  https://www.osti.gov/servlets/purl/1676997. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1676997,

  title        = {Materials Data on Nb3B4W3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Nb–B bond distances ranging from 2.47–2.52 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.44 Å) and two longer (2.50 Å) Nb–B bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.41 Å) and two longer (2.49 Å) W–B bond lengths. In the second W2+ site, W2+ is bonded in a hexagonal planar geometry to six B3- atoms. There are four shorter (2.39 Å) and two longer (2.47 Å) W–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Nb2+, six W2+, and one B3- atom. The B–B bond length is 1.90 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Nb2+, four equivalent W2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Nb2+, four W2+, and one B3- atom. The B–B bond length is 1.95 Å.},

  doi          = {10.17188/1676997},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676997

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