Materials Data on SrNdFeO4 by Materials Project

doi:10.17188/1729375

Title: Materials Data on SrNdFeO4 by Materials Project

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Abstract

SrNdFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.78 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Fe3+ atom to form distorted OSrNd4Fe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Fe3+ atom to form distorted OSr4NdFe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. Inmore »« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1218098

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; SrNdFeO4; Fe-Nd-O-Sr

OSTI Identifier:: 1729375

DOI:: https://doi.org/10.17188/1729375

Citation Formats


                    The Materials Project. Materials Data on SrNdFeO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729375.

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                    The Materials Project. Materials Data on SrNdFeO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729375

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                    The Materials Project. 2020.  
"Materials Data on SrNdFeO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729375.  https://www.osti.gov/servlets/purl/1729375. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1729375,

  title        = {Materials Data on SrNdFeO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrNdFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.78 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Fe3+ atom to form distorted OSrNd4Fe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Fe3+ atom to form distorted OSr4NdFe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 10–54°.},

  doi          = {10.17188/1729375},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1729375

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