Materials Data on Er(SiNi5)2 by Materials Project

doi:10.17188/1196987

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

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Abstract

ErNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Er–Ni bond distances ranging from 2.87–3.06 Å. All Er–Si bond lengths are 3.16 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Er, eight Ni, and two equivalent Si atoms to form NiEr2Si2Ni8 cuboctahedra that share corners with six equivalent SiEr2Ni10 cuboctahedra, corners with twelve NiEr2Si2Ni8 cuboctahedra, edges with four equivalent NiEr2Si2Ni8 cuboctahedra, edges with four equivalent SiEr2Ni10 cuboctahedra, faces with two equivalent SiEr2Ni10 cuboctahedra, and faces with twelve NiEr2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded to two equivalent Er, eight Ni, and two equivalent Si atoms to form distorted NiEr2Si2Ni8 cuboctahedra that share corners with four equivalent SiEr2Ni10 cuboctahedra, corners with fourteen NiEr2Si2Ni8 cuboctahedra, edges with two equivalent SiEr2Ni10 cuboctahedra, edges with five NiEr2Si2Ni8 cuboctahedra, faces with four equivalent SiEr2Ni10 cuboctahedra, and faces with eleven NiEr2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bondmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-21548

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

OSTI Identifier:: 1196987

DOI:: https://doi.org/10.17188/1196987

Citation Formats


                    The Materials Project. Materials Data on Er(SiNi5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196987.

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                    The Materials Project. Materials Data on Er(SiNi5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196987

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                    The Materials Project. 2020.  
"Materials Data on Er(SiNi5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196987.  https://www.osti.gov/servlets/purl/1196987. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1196987,

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

  author       = {The Materials Project},

  abstractNote = {ErNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Er–Ni bond distances ranging from 2.87–3.06 Å. All Er–Si bond lengths are 3.16 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Er, eight Ni, and two equivalent Si atoms to form NiEr2Si2Ni8 cuboctahedra that share corners with six equivalent SiEr2Ni10 cuboctahedra, corners with twelve NiEr2Si2Ni8 cuboctahedra, edges with four equivalent NiEr2Si2Ni8 cuboctahedra, edges with four equivalent SiEr2Ni10 cuboctahedra, faces with two equivalent SiEr2Ni10 cuboctahedra, and faces with twelve NiEr2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded to two equivalent Er, eight Ni, and two equivalent Si atoms to form distorted NiEr2Si2Ni8 cuboctahedra that share corners with four equivalent SiEr2Ni10 cuboctahedra, corners with fourteen NiEr2Si2Ni8 cuboctahedra, edges with two equivalent SiEr2Ni10 cuboctahedra, edges with five NiEr2Si2Ni8 cuboctahedra, faces with four equivalent SiEr2Ni10 cuboctahedra, and faces with eleven NiEr2Si2Ni8 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 Er, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.97 Å. Both Ni–Si bond lengths are 2.51 Å. Si is bonded to two equivalent Er and ten Ni atoms to form distorted SiEr2Ni10 cuboctahedra that share corners with four equivalent SiEr2Ni10 cuboctahedra, corners with fourteen NiEr2Si2Ni8 cuboctahedra, edges with eight NiEr2Si2Ni8 cuboctahedra, faces with four equivalent SiEr2Ni10 cuboctahedra, and faces with ten NiEr2Si2Ni8 cuboctahedra.},

  doi          = {10.17188/1196987},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1196987

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