Materials Data on Er2CuO4 by Materials Project

doi:10.17188/1289176

Title: Materials Data on Er2CuO4 by Materials Project

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Abstract

Er2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.38 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-753901

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; Er2CuO4; Cu-Er-O

OSTI Identifier:: 1289176

DOI:: https://doi.org/10.17188/1289176

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                    The Materials Project. Materials Data on Er2CuO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289176.

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                    The Materials Project. Materials Data on Er2CuO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289176

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                    The Materials Project. 2020.  
"Materials Data on Er2CuO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289176.  https://www.osti.gov/servlets/purl/1289176. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289176,

  title        = {Materials Data on Er2CuO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.38 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.},

  doi          = {10.17188/1289176},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289176

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