Materials Data on SrCaMnO4 by Materials Project

doi:10.17188/1680946

Title: Materials Data on SrCaMnO4 by Materials Project

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Abstract

SrCaMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.40–2.71 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.71 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mn4+ atom to form distorted OSr4CaMn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Mn4+ atom to form distorted OSrCa4Mn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1218332

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; SrCaMnO4; Ca-Mn-O-Sr

OSTI Identifier:: 1680946

DOI:: https://doi.org/10.17188/1680946

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                    The Materials Project. Materials Data on SrCaMnO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680946.

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                    The Materials Project. Materials Data on SrCaMnO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680946

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                    The Materials Project. 2020.  
"Materials Data on SrCaMnO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680946.  https://www.osti.gov/servlets/purl/1680946. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1680946,

  title        = {Materials Data on SrCaMnO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrCaMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.40–2.71 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.71 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mn4+ atom to form distorted OSr4CaMn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Mn4+ atom to form distorted OSrCa4Mn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–56°.},

  doi          = {10.17188/1680946},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680946

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