Materials Data on Ti2FeS4 by Materials Project

doi:10.17188/1317002

Title: Materials Data on Ti2FeS4 by Materials Project

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Abstract

Ti2FeS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.34 Å) and four longer (2.42 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing STi3Fe2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Fe2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-9942

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; Ti2FeS4; Fe-S-Ti

OSTI Identifier:: 1317002

DOI:: https://doi.org/10.17188/1317002

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                    The Materials Project. Materials Data on Ti2FeS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317002.

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                    The Materials Project. Materials Data on Ti2FeS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317002

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                    The Materials Project. 2020.  
"Materials Data on Ti2FeS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317002.  https://www.osti.gov/servlets/purl/1317002. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1317002,

  title        = {Materials Data on Ti2FeS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2FeS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.34 Å) and four longer (2.42 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing STi3Fe2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Fe2+ atom.},

  doi          = {10.17188/1317002},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317002

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