Materials Data on Sc3(NiGe)4 by Materials Project

doi:10.17188/1198736

Title: Materials Data on Sc3(NiGe)4 by Materials Project

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Abstract

Sc3(NiGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to six equivalent Ni and six Ge atoms. There are two shorter (2.86 Å) and four longer (2.89 Å) Sc–Ni bond lengths. There are two shorter (2.80 Å) and four longer (2.87 Å) Sc–Ge bond lengths. In the second Sc site, Sc is bonded to eight equivalent Ni and six Ge atoms to form face-sharing ScNi8Ge6 octahedra. All Sc–Ni bond lengths are 3.29 Å. There are four shorter (2.81 Å) and two longer (2.84 Å) Sc–Ge bond lengths. Ni is bonded in a 12-coordinate geometry to five Sc, three equivalent Ni, and four Ge atoms. There are one shorter (2.61 Å) and two longer (2.81 Å) Ni–Ni bond lengths. There are three shorter (2.41 Å) and one longer (2.42 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Sc and six equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Ni, and one Gemore »« less

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-22490

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; Sc3(NiGe)4; Ge-Ni-Sc

OSTI Identifier:: 1198736

DOI:: https://doi.org/10.17188/1198736

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                    The Materials Project. Materials Data on Sc3(NiGe)4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1198736.

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                    The Materials Project. Materials Data on Sc3(NiGe)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1198736

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                    The Materials Project. 2017.  
"Materials Data on Sc3(NiGe)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1198736.  https://www.osti.gov/servlets/purl/1198736. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1198736,

  title        = {Materials Data on Sc3(NiGe)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc3(NiGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to six equivalent Ni and six Ge atoms. There are two shorter (2.86 Å) and four longer (2.89 Å) Sc–Ni bond lengths. There are two shorter (2.80 Å) and four longer (2.87 Å) Sc–Ge bond lengths. In the second Sc site, Sc is bonded to eight equivalent Ni and six Ge atoms to form face-sharing ScNi8Ge6 octahedra. All Sc–Ni bond lengths are 3.29 Å. There are four shorter (2.81 Å) and two longer (2.84 Å) Sc–Ge bond lengths. Ni is bonded in a 12-coordinate geometry to five Sc, three equivalent Ni, and four Ge atoms. There are one shorter (2.61 Å) and two longer (2.81 Å) Ni–Ni bond lengths. There are three shorter (2.41 Å) and one longer (2.42 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Sc and six equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.60 Å.},

  doi          = {10.17188/1198736},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1198736

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