Materials Data on Ca(Er2B15)2 by Materials Project

doi:10.17188/1732304

Title: Materials Data on Ca(Er2B15)2 by Materials Project

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Abstract

Ca(Er2B15)2 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.01 Å) and sixteen longer (3.02 Å) Ca–B bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.00 Å) and sixteen longer (3.01 Å) Er–B bond lengths. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty-four B atoms. All Er–B bond lengths are 3.01 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and four longer (1.73 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and four longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. All B–B bond lengths aremore »« less

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1227415

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; Ca(Er2B15)2; B-Ca-Er

OSTI Identifier:: 1732304

DOI:: https://doi.org/10.17188/1732304

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                    The Materials Project. Materials Data on Ca(Er2B15)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732304.

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                    The Materials Project. Materials Data on Ca(Er2B15)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732304

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                    The Materials Project. 2019.  
"Materials Data on Ca(Er2B15)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732304.  https://www.osti.gov/servlets/purl/1732304. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1732304,

  title        = {Materials Data on Ca(Er2B15)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(Er2B15)2 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.01 Å) and sixteen longer (3.02 Å) Ca–B bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.00 Å) and sixteen longer (3.01 Å) Er–B bond lengths. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty-four B atoms. All Er–B bond lengths are 3.01 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and four longer (1.73 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and four longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. All B–B bond lengths are 1.74 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. All B–B bond lengths are 1.74 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to four equivalent Ca and five B atoms. There is one shorter (1.65 Å) and four longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to two equivalent Ca, two equivalent Er, and five B atoms. There is one shorter (1.64 Å) and two longer (1.74 Å) B–B bond length. In the seventh B site, B is bonded in a 1-coordinate geometry to four Er and five B atoms. There is one shorter (1.63 Å) and two longer (1.74 Å) B–B bond length. In the eighth B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and two longer (1.74 Å) B–B bond length.},

  doi          = {10.17188/1732304},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1732304

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