Materials Data on Er3Ni7B2 by Materials Project

doi:10.17188/1192370

Title: Materials Data on Er3Ni7B2 by Materials Project

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Abstract

Er3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to two Er, twelve equivalent Ni, and six B atoms. All Er–Ni bond lengths are 2.91 Å. All Er–B bond lengths are 2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Er, one Ni, and two B atoms. The Ni–Ni bond length is 2.56 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Er and six equivalent Ni atoms to form edge-sharing NiEr6Ni6 cuboctahedra.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-17168

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; Er3Ni7B2; B-Er-Ni

OSTI Identifier:: 1192370

DOI:: https://doi.org/10.17188/1192370

Citation Formats


                    The Materials Project. Materials Data on Er3Ni7B2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192370.

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                    The Materials Project. Materials Data on Er3Ni7B2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192370

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                    The Materials Project. 2020.  
"Materials Data on Er3Ni7B2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192370.  https://www.osti.gov/servlets/purl/1192370. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1192370,

  title        = {Materials Data on Er3Ni7B2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to two Er, twelve equivalent Ni, and six B atoms. All Er–Ni bond lengths are 2.91 Å. All Er–B bond lengths are 2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Er, one Ni, and two B atoms. The Ni–Ni bond length is 2.56 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Er and six equivalent Ni atoms to form edge-sharing NiEr6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms.},

  doi          = {10.17188/1192370},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192370

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