Materials Data on Er2ReB6 by Materials Project

doi:10.17188/1662655

Title: Materials Data on Er2ReB6 by Materials Project

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Abstract

Er2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.73–2.82 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.58–2.61 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.35–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.84–1.95 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms. The B–B bondmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-1201657

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; Er2ReB6; B-Er-Re

OSTI Identifier:: 1662655

DOI:: https://doi.org/10.17188/1662655

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                    The Materials Project. Materials Data on Er2ReB6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662655.

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                    The Materials Project. Materials Data on Er2ReB6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662655

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                    The Materials Project. 2020.  
"Materials Data on Er2ReB6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662655.  https://www.osti.gov/servlets/purl/1662655. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1662655,

  title        = {Materials Data on Er2ReB6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.73–2.82 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.58–2.61 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.35–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.84–1.95 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms.},

  doi          = {10.17188/1662655},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1662655

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