Materials Data on Eu4MgTaN5 by Materials Project

doi:10.17188/1662171

Title: Materials Data on Eu4MgTaN5 by Materials Project

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Abstract

Eu4TaMgN5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra and corners with two equivalent TaN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.06–2.17 Å. There are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Eu–N bond distances ranging from 2.38–2.70 Å. In the second Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.47–3.00 Å. In the third Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.38–2.96 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.61–2.85 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–2.00 Å. Theremore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1205038

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; Eu4MgTaN5; Eu-Mg-N-Ta

OSTI Identifier:: 1662171

DOI:: https://doi.org/10.17188/1662171

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                    The Materials Project. Materials Data on Eu4MgTaN5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662171.

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                    The Materials Project. Materials Data on Eu4MgTaN5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662171

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                    The Materials Project. 2019.  
"Materials Data on Eu4MgTaN5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662171.  https://www.osti.gov/servlets/purl/1662171. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1662171,

  title        = {Materials Data on Eu4MgTaN5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Eu4TaMgN5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra and corners with two equivalent TaN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.06–2.17 Å. There are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Eu–N bond distances ranging from 2.38–2.70 Å. In the second Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.47–3.00 Å. In the third Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.38–2.96 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Eu–N bond distances ranging from 2.61–2.85 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–2.00 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Eu2+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Mg2+, four Eu2+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Eu2+ and one Ta5+ atom. In the fourth N3- site, N3- is bonded to one Mg2+, four Eu2+, and one Ta5+ atom to form a mixture of distorted edge and corner-sharing NEu4MgTa octahedra. The corner-sharing octahedra tilt angles range from 35–58°. In the fifth N3- site, N3- is bonded to five Eu2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing NEu5Ta octahedra. The corner-sharing octahedra tilt angles range from 35–59°.},

  doi          = {10.17188/1662171},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1662171

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