Materials Data on SrLa3(NiO4)2 by Materials Project

doi:10.17188/1740641

Title: Materials Data on SrLa3(NiO4)2 by Materials Project

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Abstract

SrLa3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 Å. There are three inequivalent La3+ sites. In the first 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 2.31–2.77 Å. In the second 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 2.33–2.76 Å. In the third 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 2.38–2.78 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.89–2.34 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread ofmore »« less

Publication Date:: Sat May 02 04:00:00 UTC 2020

Other Number(s):: mp-1218254

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; La-Ni-O-Sr; SrLa3(NiO4)2; crystal structure

OSTI Identifier:: 1740641

DOI:: https://doi.org/10.17188/1740641

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                    Materials Data on SrLa3(NiO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740641.

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                    Materials Data on SrLa3(NiO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740641

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                    2020.  
"Materials Data on SrLa3(NiO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740641.  https://www.osti.gov/servlets/purl/1740641. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1740641,

  title        = {Materials Data on SrLa3(NiO4)2 by Materials Project},

  
  abstractNote = {SrLa3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 Å. There are three inequivalent La3+ sites. In the first 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 2.31–2.77 Å. In the second 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 2.33–2.76 Å. In the third 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 2.38–2.78 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.89–2.34 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.97–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Ni+2.50+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with four OSr2La3Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with sixteen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, and two Ni+2.50+ atoms to form distorted OSrLa3Ni2 octahedra that share corners with eleven OSrLa4Ni octahedra, edges with two equivalent OSrLa3Ni2 octahedra, and faces with seven OSrLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 4–54°.},

  doi          = {10.17188/1740641},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 04:00:00 UTC 2020},

  month        = {Sat May 02 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1740641

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