Materials Data on Nb5Ga3 by Materials Project

doi:10.17188/1205064

Title: Materials Data on Nb5Ga3 by Materials Project

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Abstract

Nb5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Ga atoms. Both Nb–Nb bond lengths are 2.53 Å. All Nb–Ga bond lengths are 2.78 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.60–2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Nb and two equivalent Ga atoms to form corner-sharing GaNb4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ga–Ga bond lengths are 2.53 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten Nb atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-30704

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; Nb5Ga3; Ga-Nb

OSTI Identifier:: 1205064

DOI:: https://doi.org/10.17188/1205064

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                    The Materials Project. Materials Data on Nb5Ga3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205064.

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                    The Materials Project. Materials Data on Nb5Ga3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205064

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                    The Materials Project. 2020.  
"Materials Data on Nb5Ga3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205064.  https://www.osti.gov/servlets/purl/1205064. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1205064,

  title        = {Materials Data on Nb5Ga3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Ga atoms. Both Nb–Nb bond lengths are 2.53 Å. All Nb–Ga bond lengths are 2.78 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.60–2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Nb and two equivalent Ga atoms to form corner-sharing GaNb4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ga–Ga bond lengths are 2.53 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten Nb atoms.},

  doi          = {10.17188/1205064},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205064

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