Materials Data on K6Fe24S26Cl by Materials Project

doi:10.17188/1283723

Title: Materials Data on K6Fe24S26Cl by Materials Project

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Abstract

K6Fe24S26Cl crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are a spread of K–S bond distances ranging from 3.17–3.33 Å. The K–Cl bond length is 2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are four shorter (3.18 Å) and four longer (3.37 Å) K–S bond lengths. The K–Cl bond length is 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. In the second Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. There are five inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to four equivalent Fe atoms. In the second S site, S ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-680728

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; K6Fe24S26Cl; Cl-Fe-K-S

OSTI Identifier:: 1283723

DOI:: https://doi.org/10.17188/1283723

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                    The Materials Project. Materials Data on K6Fe24S26Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283723.

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                    The Materials Project. Materials Data on K6Fe24S26Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1283723

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                    The Materials Project. 2020.  
"Materials Data on K6Fe24S26Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1283723.  https://www.osti.gov/servlets/purl/1283723. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1283723,

  title        = {Materials Data on K6Fe24S26Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K6Fe24S26Cl crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are a spread of K–S bond distances ranging from 3.17–3.33 Å. The K–Cl bond length is 2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to eight S and one Cl atom. There are four shorter (3.18 Å) and four longer (3.37 Å) K–S bond lengths. The K–Cl bond length is 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. In the second Fe site, Fe is bonded to four S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. There are five inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to four equivalent Fe atoms. In the second S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. In the third S site, S is bonded in a 5-coordinate geometry to one K and four equivalent Fe atoms. In the fourth S site, S is bonded in a 6-coordinate geometry to two equivalent K and four equivalent Fe atoms. In the fifth S site, S is bonded in a 6-coordinate geometry to three K and three Fe atoms. Cl is bonded in an octahedral geometry to six K atoms.},

  doi          = {10.17188/1283723},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1283723

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