Materials Data on Ti2FeSe4 by Materials Project

doi:10.17188/1262801

Title: Materials Data on Ti2FeSe4 by Materials Project

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Abstract

Ti2FeSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Se bond distances ranging from 2.55–2.65 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.51 Å) and four longer (2.56 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ti3+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing SeTi3Fe2 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one Fe2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-5090

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; Ti2FeSe4; Fe-Se-Ti

OSTI Identifier:: 1262801

DOI:: https://doi.org/10.17188/1262801

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                    The Materials Project. Materials Data on Ti2FeSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262801.

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                    The Materials Project. Materials Data on Ti2FeSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262801

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                    The Materials Project. 2020.  
"Materials Data on Ti2FeSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262801.  https://www.osti.gov/servlets/purl/1262801. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1262801,

  title        = {Materials Data on Ti2FeSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2FeSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Se bond distances ranging from 2.55–2.65 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.51 Å) and four longer (2.56 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ti3+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing SeTi3Fe2 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one Fe2+ atom.},

  doi          = {10.17188/1262801},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262801

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