Materials Data on SrLa3(CuO4)2 by Materials Project

doi:10.17188/1711732

Title: Materials Data on SrLa3(CuO4)2 by Materials Project

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Abstract

SrLa3(CuO4)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 2.48–2.74 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 2.32–2.75 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 2.32–2.74 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 2.32–2.75 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spreadmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1218244

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; Cu-La-O-Sr; SrLa3(CuO4)2; crystal structure

OSTI Identifier:: 1711732

DOI:: https://doi.org/10.17188/1711732

Citation Formats


                    Materials Data on SrLa3(CuO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711732.

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                    Materials Data on SrLa3(CuO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711732

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                    2020.  
"Materials Data on SrLa3(CuO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711732.  https://www.osti.gov/servlets/purl/1711732. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1711732,

  title        = {Materials Data on SrLa3(CuO4)2 by Materials Project},

  
  abstractNote = {SrLa3(CuO4)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 2.48–2.74 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 2.32–2.75 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 2.32–2.74 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 2.32–2.75 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.91–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, three La3+, and two Cu+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.50+ atom. In the third O2- site, O2- is bonded to one Sr2+, four La3+, and one Cu+2.50+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with four OSr2La3Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Cu+2.50+ atom to form distorted OSr2La3Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with six OSrLa4Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Cu+2.50+ atom to form distorted OSr2La3Cu octahedra that share corners with sixteen OSr2La3Cu octahedra, edges with six OSrLa4Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 22–51°.},

  doi          = {10.17188/1711732},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711732

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