Materials Data on Sm4Fe3Co(AsO)4 by Materials Project

doi:10.17188/1678989

Title: Materials Data on Sm4Fe3Co(AsO)4 by Materials Project

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Abstract

Sm4Fe3Co(AsO)4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are two shorter (3.33 Å) and two longer (3.38 Å) Sm–As bond lengths. All Sm–O bond lengths are 2.31 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Fe–As bond lengths are 2.59 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra, edges with two equivalent FeAs4 tetrahedra, and edges with two equivalent CoAs4 tetrahedra. All Fe–As bond lengths are 2.56 Å. Co2+ is bonded to four equivalent As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Co–As bond lengths are 2.53 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+, three Fe2+, and one Co2+ atom. There are three inequivalent O2- sites. In the first O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1219200

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; Sm4Fe3Co(AsO)4; As-Co-Fe-O-Sm

OSTI Identifier:: 1678989

DOI:: https://doi.org/10.17188/1678989

Citation Formats


                    The Materials Project. Materials Data on Sm4Fe3Co(AsO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678989.

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                    The Materials Project. Materials Data on Sm4Fe3Co(AsO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678989

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                    The Materials Project. 2020.  
"Materials Data on Sm4Fe3Co(AsO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678989.  https://www.osti.gov/servlets/purl/1678989. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1678989,

  title        = {Materials Data on Sm4Fe3Co(AsO)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm4Fe3Co(AsO)4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are two shorter (3.33 Å) and two longer (3.38 Å) Sm–As bond lengths. All Sm–O bond lengths are 2.31 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Fe–As bond lengths are 2.59 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra, edges with two equivalent FeAs4 tetrahedra, and edges with two equivalent CoAs4 tetrahedra. All Fe–As bond lengths are 2.56 Å. Co2+ is bonded to four equivalent As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Co–As bond lengths are 2.53 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+, three Fe2+, and one Co2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.},

  doi          = {10.17188/1678989},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1678989

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