Materials Data on ErAl3(BO3)4 by Materials Project

doi:10.17188/1729468

Title: Materials Data on ErAl3(BO3)4 by Materials Project

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Abstract

ErAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.32 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Al3+, and one B3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1106277

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; ErAl3(BO3)4; Al-B-Er-O

OSTI Identifier:: 1729468

DOI:: https://doi.org/10.17188/1729468

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                    The Materials Project. Materials Data on ErAl3(BO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729468.

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                    The Materials Project. Materials Data on ErAl3(BO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729468

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                    The Materials Project. 2020.  
"Materials Data on ErAl3(BO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729468.  https://www.osti.gov/servlets/purl/1729468. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1729468,

  title        = {Materials Data on ErAl3(BO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.32 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Al3+, and one B3+ atom.},

  doi          = {10.17188/1729468},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729468

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