Materials Data on Sr3MnFeO7 by Materials Project

doi:10.17188/1738242

Title: Materials Data on Sr3MnFeO7 by Materials Project

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Abstract

Sr3MnFeO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.77 Å) Sr–O bond lengths. Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1218478

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; Sr3MnFeO7; Fe-Mn-O-Sr

OSTI Identifier:: 1738242

DOI:: https://doi.org/10.17188/1738242

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                    The Materials Project. Materials Data on Sr3MnFeO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738242.

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                    The Materials Project. Materials Data on Sr3MnFeO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738242

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                    The Materials Project. 2020.  
"Materials Data on Sr3MnFeO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738242.  https://www.osti.gov/servlets/purl/1738242. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1738242,

  title        = {Materials Data on Sr3MnFeO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3MnFeO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.77 Å) Sr–O bond lengths. Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to five Sr and one Mn atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with eight OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to four Sr and two equivalent Mn atoms to form distorted OSr4Mn2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with eight OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four equivalent Sr, one Mn, and one Fe atom to form distorted OSr4MnFe octahedra that share corners with twenty-two OSr5Fe octahedra, edges with four equivalent OSr4MnFe octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1738242},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738242

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