Materials Data on Er2PbSe4 by Materials Project

doi:10.17188/1272730

Title: Materials Data on Er2PbSe4 by Materials Project

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Abstract

Er2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–Se bond distances ranging from 2.82–2.90 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–Se bond distances ranging from 2.80–2.87 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.17–3.48 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Er3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-569786

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; Er2PbSe4; Er-Pb-Se

OSTI Identifier:: 1272730

DOI:: https://doi.org/10.17188/1272730

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                    The Materials Project. Materials Data on Er2PbSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272730.

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                    The Materials Project. Materials Data on Er2PbSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272730

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                    The Materials Project. 2020.  
"Materials Data on Er2PbSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272730.  https://www.osti.gov/servlets/purl/1272730. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1272730,

  title        = {Materials Data on Er2PbSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–Se bond distances ranging from 2.82–2.90 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–Se bond distances ranging from 2.80–2.87 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.17–3.48 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Er3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms.},

  doi          = {10.17188/1272730},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1272730

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