Materials Data on KFe3(SO7)2 by Materials Project

doi:10.17188/1744976

Title: Materials Data on KFe3(SO7)2 by Materials Project

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Abstract

KFe3(SO7)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Fe–O bond distances ranging from 1.84–2.11 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shortermore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1180949

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; KFe3(SO7)2; Fe-K-O-S

OSTI Identifier:: 1744976

DOI:: https://doi.org/10.17188/1744976

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                    The Materials Project. Materials Data on KFe3(SO7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744976.

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                    The Materials Project. Materials Data on KFe3(SO7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744976

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                    The Materials Project. 2020.  
"Materials Data on KFe3(SO7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744976.  https://www.osti.gov/servlets/purl/1744976. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1744976,

  title        = {Materials Data on KFe3(SO7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KFe3(SO7)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Fe–O bond distances ranging from 1.84–2.11 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Fe atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Fe atoms.},

  doi          = {10.17188/1744976},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744976

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