Materials Data on ErNiBC by Materials Project

doi:10.17188/1707107

Title: Materials Data on ErNiBC by Materials Project

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Abstract

ErNiBC crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing ErC5 square pyramids. There are one shorter (2.40 Å) and four longer (2.51 Å) Er–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CEr5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to five equivalent Er3+ and one B3- atom to form distorted CEr5B octahedra that share corners with four equivalent CEr5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CEr5B octahedra. The corner-sharing octahedral tilt angles are 4°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1078704

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; ErNiBC; B-C-Er-Ni

OSTI Identifier:: 1707107

DOI:: https://doi.org/10.17188/1707107

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                    The Materials Project. Materials Data on ErNiBC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707107.

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                    The Materials Project. Materials Data on ErNiBC by Materials Project.  United States.  doi:https://doi.org/10.17188/1707107

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                    The Materials Project. 2020.  
"Materials Data on ErNiBC by Materials Project".  United States.  doi:https://doi.org/10.17188/1707107.  https://www.osti.gov/servlets/purl/1707107. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1707107,

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

  author       = {The Materials Project},

  abstractNote = {ErNiBC crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing ErC5 square pyramids. There are one shorter (2.40 Å) and four longer (2.51 Å) Er–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CEr5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to five equivalent Er3+ and one B3- atom to form distorted CEr5B octahedra that share corners with four equivalent CEr5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CEr5B octahedra. The corner-sharing octahedral tilt angles are 4°.},

  doi          = {10.17188/1707107},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1707107

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