Materials Data on La4CuNiO8 by Materials Project

doi:10.17188/1742187

Title: Materials Data on La4CuNiO8 by Materials Project

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Abstract

La4NiCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.78 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.82 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 1.93–2.29 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Ni2+ atom to form distorted OLa5Ni octahedra that share corners withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1223008

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; La4CuNiO8; Cu-La-Ni-O

OSTI Identifier:: 1742187

DOI:: https://doi.org/10.17188/1742187

Citation Formats


                    The Materials Project. Materials Data on La4CuNiO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1742187.

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                    The Materials Project. Materials Data on La4CuNiO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1742187

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                    The Materials Project. 2020.  
"Materials Data on La4CuNiO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1742187.  https://www.osti.gov/servlets/purl/1742187. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1742187,

  title        = {Materials Data on La4CuNiO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La4NiCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.78 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.82 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 1.93–2.29 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Ni2+ atom to form distorted OLa5Ni octahedra that share corners with thirteen OLa5Ni octahedra, edges with four equivalent OLa5Ni octahedra, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with twelve OLa4Cu2 octahedra, edges with two equivalent OLa4Ni2 octahedra, and faces with four equivalent OLa4CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Ni2+ atoms to form distorted OLa4Ni2 octahedra that share corners with four OLa4Ni2 octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with eight OLa4CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fifth O2- site, O2- is bonded to four La3+, one Ni2+, and one Cu2+ atom to form distorted OLa4CuNi octahedra that share corners with eight OLa4CuNi octahedra, edges with two equivalent OLa4CuNi octahedra, and faces with six OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.},

  doi          = {10.17188/1742187},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1742187

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