Materials Data on Sr2Nd(FeO3)3 by Materials Project

doi:10.17188/1752587

Title: Materials Data on Sr2Nd(FeO3)3 by Materials Project

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Abstract

Sr2Nd(FeO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.47–3.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O sites. In the first O site, O is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1218798

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; Sr2Nd(FeO3)3; Fe-Nd-O-Sr

OSTI Identifier:: 1752587

DOI:: https://doi.org/10.17188/1752587

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                    The Materials Project. Materials Data on Sr2Nd(FeO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752587.

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                    The Materials Project. Materials Data on Sr2Nd(FeO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752587

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                    The Materials Project. 2020.  
"Materials Data on Sr2Nd(FeO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752587.  https://www.osti.gov/servlets/purl/1752587. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1752587,

  title        = {Materials Data on Sr2Nd(FeO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2Nd(FeO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.47–3.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two equivalent Nd, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two equivalent Nd, and two equivalent Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms.},

  doi          = {10.17188/1752587},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1752587

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