Materials Data on TbGaNi4 by Materials Project

doi:10.17188/1724838

Title: Materials Data on TbGaNi4 by Materials Project

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Abstract

TbNi4Ga crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.68 Å) and twelve longer (3.31 Å) Tb–Ni bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.99 Å) and six longer (3.04 Å) Tb–Ni bond lengths. All Tb–Ga bond lengths are 3.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three Tb, six Ni, and two equivalent Ga atoms. There are four shorter (2.44 Å) and two longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.39 Å. In the second Ni site, Ni is bonded to four Tb, six Ni, and two equivalent Ga atoms to form distorted NiTb4Ga2Ni6 cuboctahedra that share corners with four equivalent GaTb4Ni8 cuboctahedra, corners with fourteen equivalent NiTb4Ga2Ni6 cuboctahedra, edges with five equivalent NiTb4Ga2Ni6 cuboctahedra, faces with six equivalent GaTb4Ni8 cuboctahedra, and faces with seven equivalent NiTb4Ga2Ni6 cuboctahedra. Both Ni–Ni bond lengths aremore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1208350

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; TbGaNi4; Ga-Ni-Tb

OSTI Identifier:: 1724838

DOI:: https://doi.org/10.17188/1724838

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                    The Materials Project. Materials Data on TbGaNi4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1724838.

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                    The Materials Project. Materials Data on TbGaNi4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724838

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                    The Materials Project. 2019.  
"Materials Data on TbGaNi4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724838.  https://www.osti.gov/servlets/purl/1724838. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1724838,

  title        = {Materials Data on TbGaNi4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TbNi4Ga crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.68 Å) and twelve longer (3.31 Å) Tb–Ni bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.99 Å) and six longer (3.04 Å) Tb–Ni bond lengths. All Tb–Ga bond lengths are 3.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three Tb, six Ni, and two equivalent Ga atoms. There are four shorter (2.44 Å) and two longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.39 Å. In the second Ni site, Ni is bonded to four Tb, six Ni, and two equivalent Ga atoms to form distorted NiTb4Ga2Ni6 cuboctahedra that share corners with four equivalent GaTb4Ni8 cuboctahedra, corners with fourteen equivalent NiTb4Ga2Ni6 cuboctahedra, edges with five equivalent NiTb4Ga2Ni6 cuboctahedra, faces with six equivalent GaTb4Ni8 cuboctahedra, and faces with seven equivalent NiTb4Ga2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.63 Å. Both Ni–Ga bond lengths are 2.61 Å. Ga is bonded to four equivalent Tb and eight Ni atoms to form distorted GaTb4Ni8 cuboctahedra that share corners with eight equivalent NiTb4Ga2Ni6 cuboctahedra, corners with eight equivalent GaTb4Ni8 cuboctahedra, faces with six equivalent GaTb4Ni8 cuboctahedra, and faces with twelve equivalent NiTb4Ga2Ni6 cuboctahedra.},

  doi          = {10.17188/1724838},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1724838

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