Materials Data on Cr3NiB6 by Materials Project

doi:10.17188/1746638

Title: Materials Data on Cr3NiB6 by Materials Project

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Abstract

Cr3NiB6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Cr–B bond distances ranging from 2.10–2.18 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.26–2.38 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.27–2.36 Å. Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms. The B–B bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1226349

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; Cr3NiB6; B-Cr-Ni

OSTI Identifier:: 1746638

DOI:: https://doi.org/10.17188/1746638

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                    The Materials Project. Materials Data on Cr3NiB6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746638.

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                    The Materials Project. Materials Data on Cr3NiB6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746638

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                    The Materials Project. 2020.  
"Materials Data on Cr3NiB6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746638.  https://www.osti.gov/servlets/purl/1746638. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1746638,

  title        = {Materials Data on Cr3NiB6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr3NiB6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Cr–B bond distances ranging from 2.10–2.18 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.26–2.38 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.27–2.36 Å. Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms. The B–B bond length is 1.73 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+, one Ni2+, and two equivalent B2- atoms. Both B–B bond lengths are 1.77 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to three Cr+3.33+, four equivalent Ni2+, and two equivalent B2- atoms. Both B–B bond lengths are 1.76 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Cr+3.33+, two equivalent Ni2+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms.},

  doi          = {10.17188/1746638},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746638

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