Materials Data on Nb12Al3Ga by Materials Project

doi:10.17188/1694567

Title: Materials Data on Nb12Al3Ga by Materials Project

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Abstract

Nb12GaAl3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.19 Å. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are one shorter (2.61 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.91 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.60–3.18 Å. All Nb–Al bond lengths are 2.91 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.19 Å. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Al bond lengths are 2.90 Å. In the fifth Nb site, Nbmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1220742

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; Nb12Al3Ga; Al-Ga-Nb

OSTI Identifier:: 1694567

DOI:: https://doi.org/10.17188/1694567

Citation Formats


                    The Materials Project. Materials Data on Nb12Al3Ga by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694567.

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                    The Materials Project. Materials Data on Nb12Al3Ga by Materials Project.  United States.  doi:https://doi.org/10.17188/1694567

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                    The Materials Project. 2020.  
"Materials Data on Nb12Al3Ga by Materials Project".  United States.  doi:https://doi.org/10.17188/1694567.  https://www.osti.gov/servlets/purl/1694567. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1694567,

  title        = {Materials Data on Nb12Al3Ga by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb12GaAl3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.19 Å. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are one shorter (2.61 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.91 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.60–3.18 Å. All Nb–Al bond lengths are 2.91 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.19 Å. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Al bond lengths are 2.90 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, one Ga, and three Al atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Nb–Nb bond lengths. The Nb–Ga bond length is 2.91 Å. All Nb–Al bond lengths are 2.91 Å. Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent GaNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent GaNb12 cuboctahedra, and faces with four equivalent AlNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent GaNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.},

  doi          = {10.17188/1694567},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1694567

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