Materials Data on LaNdCuO4 by Materials Project

doi:10.17188/1693252

Title: Materials Data on LaNdCuO4 by Materials Project

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Abstract

LaNdCuO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.75 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.90 Å) and two longer (2.43 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.91 Å) and two longer (2.41 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Nd3+,more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1222994

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; LaNdCuO4; Cu-La-Nd-O

OSTI Identifier:: 1693252

DOI:: https://doi.org/10.17188/1693252

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                    The Materials Project. Materials Data on LaNdCuO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1693252.

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                    The Materials Project. Materials Data on LaNdCuO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1693252

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                    The Materials Project. 2020.  
"Materials Data on LaNdCuO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1693252.  https://www.osti.gov/servlets/purl/1693252. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1693252,

  title        = {Materials Data on LaNdCuO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaNdCuO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.75 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.90 Å) and two longer (2.43 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.91 Å) and two longer (2.41 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Nd3+, two equivalent La3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three equivalent La3+, and one Cu2+ atom.},

  doi          = {10.17188/1693252},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1693252

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