Materials Data on Nd2CuO4 by Materials Project

doi:10.17188/1196820

Title: Materials Data on Nd2CuO4 by Materials Project

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Abstract

Nd2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.88 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Cu2+ atom.

Authors:: The Materials Project

Publication Date:: 2019-06-04

Other Number(s):: mp-21376

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; Nd2CuO4; Cu-Nd-O

OSTI Identifier:: 1196820

DOI:: https://doi.org/10.17188/1196820

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                    The Materials Project. Materials Data on Nd2CuO4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1196820.

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                    The Materials Project. Materials Data on Nd2CuO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196820

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                    The Materials Project. 2019.  
"Materials Data on Nd2CuO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196820.  https://www.osti.gov/servlets/purl/1196820. Pub date:Tue Jun 04 00:00:00 EDT 2019

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@article{osti_1196820,

  title        = {Materials Data on Nd2CuO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.88 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Cu2+ atom.},

  doi          = {10.17188/1196820},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1196820

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