Materials Data on Ce3Ni13B2 by Materials Project

doi:10.17188/1728860

Title: Materials Data on Ce3Ni13B2 by Materials Project

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Abstract

Ce3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ce–Ni bond lengths are 2.86 Å. All Ce–B bond lengths are 2.84 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.85–3.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiCe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are three shorter (2.48 Å) and three longer (2.84 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Ce, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalentmore » Ni atoms.« less

Authors:: The Materials Project

Publication Date:: Thu Jul 19 00:00:00 EDT 2018

Other Number(s):: mp-1106339

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; Ce3Ni13B2; B-Ce-Ni

OSTI Identifier:: 1728860

DOI:: https://doi.org/10.17188/1728860

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                    The Materials Project. Materials Data on Ce3Ni13B2 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1728860.

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                    The Materials Project. Materials Data on Ce3Ni13B2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728860

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                    The Materials Project. 2018.  
"Materials Data on Ce3Ni13B2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728860.  https://www.osti.gov/servlets/purl/1728860. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1728860,

  title        = {Materials Data on Ce3Ni13B2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ce–Ni bond lengths are 2.86 Å. All Ce–B bond lengths are 2.84 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.85–3.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiCe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are three shorter (2.48 Å) and three longer (2.84 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Ce, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Ni atoms.},

  doi          = {10.17188/1728860},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 19 00:00:00 EDT 2018},

  month        = {Thu Jul 19 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1728860

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