Materials Data on YCrB4 by Materials Project

doi:10.17188/1195570

Title: Materials Data on YCrB4 by Materials Project

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Abstract

YCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.61–2.74 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.32 Å. There are a spread of Cr–B bond distances ranging from 2.25–2.32 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.84 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Y3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.74 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Cr3+, and three B+1.50- atoms. The B–B bond length is 1.80 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Cr3+, and three B+1.50- atoms. Themore » B–B bond length is 1.79 Å.« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-20450

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; YCrB4; B-Cr-Y

OSTI Identifier:: 1195570

DOI:: https://doi.org/10.17188/1195570

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                    The Materials Project. Materials Data on YCrB4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195570.

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                    The Materials Project. Materials Data on YCrB4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195570

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                    The Materials Project. 2020.  
"Materials Data on YCrB4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195570.  https://www.osti.gov/servlets/purl/1195570. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1195570,

  title        = {Materials Data on YCrB4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.61–2.74 Å. Cr3+ is bonded in a 11-coordinate geometry to one Cr3+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.32 Å. There are a spread of Cr–B bond distances ranging from 2.25–2.32 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.84 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Y3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.74 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Cr3+, and three B+1.50- atoms. The B–B bond length is 1.80 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Cr3+, and three B+1.50- atoms. The B–B bond length is 1.79 Å.},

  doi          = {10.17188/1195570},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1195570

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