Materials Data on KFeS2O9 by Materials Project

doi:10.17188/1711035

Title: Materials Data on KFeS2O9 by Materials Project

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Abstract

KFeS2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.82–3.11 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 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 two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Kmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1192804

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; KFeS2O9; Fe-K-O-S

OSTI Identifier:: 1711035

DOI:: https://doi.org/10.17188/1711035

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                    The Materials Project. Materials Data on KFeS2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711035.

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                    The Materials Project. Materials Data on KFeS2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711035

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                    The Materials Project. 2020.  
"Materials Data on KFeS2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711035.  https://www.osti.gov/servlets/purl/1711035. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1711035,

  title        = {Materials Data on KFeS2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KFeS2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.82–3.11 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 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 two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the second O site, O is bonded in a single-bond geometry to two equivalent K and 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 bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Fe atom.},

  doi          = {10.17188/1711035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711035

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