Materials Data on La2Ni2O5 by Materials Project

doi:10.17188/1193857

Title: Materials Data on La2Ni2O5 by Materials Project

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Abstract

La2Ni2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ni2+ atoms to form distorted corner-sharing OLa2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-19073

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; La2Ni2O5; La-Ni-O

OSTI Identifier:: 1193857

DOI:: https://doi.org/10.17188/1193857

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                    The Materials Project. Materials Data on La2Ni2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193857.

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                    The Materials Project. Materials Data on La2Ni2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193857

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                    The Materials Project. 2020.  
"Materials Data on La2Ni2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193857.  https://www.osti.gov/servlets/purl/1193857. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1193857,

  title        = {Materials Data on La2Ni2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2Ni2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ni2+ atoms to form distorted corner-sharing OLa2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms.},

  doi          = {10.17188/1193857},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193857

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