Materials Data on Tb(SiNi5)2 by Materials Project

doi:10.17188/1197053

Title: Materials Data on Tb(SiNi5)2 by Materials Project

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Abstract

TbNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.89–3.07 Å. All Tb–Si bond lengths are 3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form NiTb2Si2Ni8 cuboctahedra that share corners with six equivalent SiTb2Ni10 cuboctahedra, corners with twelve NiTb2Si2Ni8 cuboctahedra, edges with four equivalent NiTb2Si2Ni8 cuboctahedra, edges with four equivalent SiTb2Ni10 cuboctahedra, faces with two equivalent SiTb2Ni10 cuboctahedra, and faces with twelve NiTb2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.34 Å. In the second Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form distorted NiTb2Si2Ni8 cuboctahedra that share corners with four equivalent SiTb2Ni10 cuboctahedra, corners with fourteen NiTb2Si2Ni8 cuboctahedra, edges with two equivalent SiTb2Ni10 cuboctahedra, edges with five NiTb2Si2Ni8 cuboctahedra, faces with four equivalent SiTb2Ni10 cuboctahedra, and faces with eleven NiTb2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-21601

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; Tb(SiNi5)2; Ni-Si-Tb

OSTI Identifier:: 1197053

DOI:: https://doi.org/10.17188/1197053

Citation Formats


                    The Materials Project. Materials Data on Tb(SiNi5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197053.

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                    The Materials Project. Materials Data on Tb(SiNi5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197053

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                    The Materials Project. 2020.  
"Materials Data on Tb(SiNi5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197053.  https://www.osti.gov/servlets/purl/1197053. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197053,

  title        = {Materials Data on Tb(SiNi5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TbNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.89–3.07 Å. All Tb–Si bond lengths are 3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form NiTb2Si2Ni8 cuboctahedra that share corners with six equivalent SiTb2Ni10 cuboctahedra, corners with twelve NiTb2Si2Ni8 cuboctahedra, edges with four equivalent NiTb2Si2Ni8 cuboctahedra, edges with four equivalent SiTb2Ni10 cuboctahedra, faces with two equivalent SiTb2Ni10 cuboctahedra, and faces with twelve NiTb2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.34 Å. In the second Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form distorted NiTb2Si2Ni8 cuboctahedra that share corners with four equivalent SiTb2Ni10 cuboctahedra, corners with fourteen NiTb2Si2Ni8 cuboctahedra, edges with two equivalent SiTb2Ni10 cuboctahedra, edges with five NiTb2Si2Ni8 cuboctahedra, faces with four equivalent SiTb2Ni10 cuboctahedra, and faces with eleven NiTb2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.60 Å. Both Ni–Si bond lengths are 2.31 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to one Tb, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.98 Å. Both Ni–Si bond lengths are 2.53 Å. Si is bonded to two equivalent Tb and ten Ni atoms to form distorted SiTb2Ni10 cuboctahedra that share corners with four equivalent SiTb2Ni10 cuboctahedra, corners with fourteen NiTb2Si2Ni8 cuboctahedra, edges with eight NiTb2Si2Ni8 cuboctahedra, faces with four equivalent SiTb2Ni10 cuboctahedra, and faces with ten NiTb2Si2Ni8 cuboctahedra.},

  doi          = {10.17188/1197053},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197053

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