Materials Data on Y3ReB7 by Materials Project

doi:10.17188/1274867

Title: Materials Data on Y3ReB7 by Materials Project

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Abstract

Y3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.57–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to fourteen B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.59–2.89 Å. Re6+ is bonded in a 5-coordinate geometry to five B+2.14- atoms. There are four shorter (2.29 Å) and one longer (2.35 Å) Re–B bond lengths. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 3-coordinate geometry to four Y3+ and four B+2.14- atoms. There are a spread of B–B bond distances ranging from 1.68–1.91 Å. In the second B+2.14- site, B+2.14- is bonded to four Y3+ and three B+2.14- atoms to form a mixture of distorted face, edge, and corner-sharing BY4B3 pentagonal bipyramids. The B–B bond length is 1.69 Å. In the third B+2.14- site, B+2.14- is bonded in a 3-coordinate geometry to six Y3+, one Re6+, and two equivalent B+2.14- atoms. In the fourth B+2.14- site, B+2.14- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-569002

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; Y3ReB7; B-Re-Y

OSTI Identifier:: 1274867

DOI:: https://doi.org/10.17188/1274867

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                    The Materials Project. Materials Data on Y3ReB7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274867.

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                    The Materials Project. Materials Data on Y3ReB7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274867

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                    The Materials Project. 2020.  
"Materials Data on Y3ReB7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274867.  https://www.osti.gov/servlets/purl/1274867. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1274867,

  title        = {Materials Data on Y3ReB7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.57–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to fourteen B+2.14- atoms. There are a spread of Y–B bond distances ranging from 2.59–2.89 Å. Re6+ is bonded in a 5-coordinate geometry to five B+2.14- atoms. There are four shorter (2.29 Å) and one longer (2.35 Å) Re–B bond lengths. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 3-coordinate geometry to four Y3+ and four B+2.14- atoms. There are a spread of B–B bond distances ranging from 1.68–1.91 Å. In the second B+2.14- site, B+2.14- is bonded to four Y3+ and three B+2.14- atoms to form a mixture of distorted face, edge, and corner-sharing BY4B3 pentagonal bipyramids. The B–B bond length is 1.69 Å. In the third B+2.14- site, B+2.14- is bonded in a 3-coordinate geometry to six Y3+, one Re6+, and two equivalent B+2.14- atoms. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Y3+, two equivalent Re6+, and two B+2.14- atoms. The B–B bond length is 1.80 Å.},

  doi          = {10.17188/1274867},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274867

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