Materials Data on TiFeSi2 by Materials Project

doi:10.17188/1197102

Title: Materials Data on TiFeSi2 by Materials Project

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Abstract

TiFeSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to six Fe and seven Si atoms. There are a spread of Ti–Fe bond distances ranging from 2.87–3.00 Å. There are a spread of Ti–Si bond distances ranging from 2.58–2.73 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four Fe and eight Si atoms. There are a spread of Ti–Fe bond distances ranging from 2.83–2.92 Å. There are a spread of Ti–Si bond distances ranging from 2.55–2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Ti, one Fe, and six Si atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.26–2.45 Å. In the second Fe site, Fe is bonded to four Ti, two equivalent Fe, and six Si atoms to form a mixture of distorted face and edge-sharing FeTi4Fe2Si6 cuboctahedra. There are a spread of Fe–Si bond distances ranging from 2.34–2.39 Å. There are five inequivalent Si sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-21662

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; TiFeSi2; Fe-Si-Ti

OSTI Identifier:: 1197102

DOI:: https://doi.org/10.17188/1197102

Citation Formats


                    The Materials Project. Materials Data on TiFeSi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197102.

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                    The Materials Project. Materials Data on TiFeSi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197102

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                    The Materials Project. 2020.  
"Materials Data on TiFeSi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197102.  https://www.osti.gov/servlets/purl/1197102. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197102,

  title        = {Materials Data on TiFeSi2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiFeSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to six Fe and seven Si atoms. There are a spread of Ti–Fe bond distances ranging from 2.87–3.00 Å. There are a spread of Ti–Si bond distances ranging from 2.58–2.73 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four Fe and eight Si atoms. There are a spread of Ti–Fe bond distances ranging from 2.83–2.92 Å. There are a spread of Ti–Si bond distances ranging from 2.55–2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Ti, one Fe, and six Si atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.26–2.45 Å. In the second Fe site, Fe is bonded to four Ti, two equivalent Fe, and six Si atoms to form a mixture of distorted face and edge-sharing FeTi4Fe2Si6 cuboctahedra. There are a spread of Fe–Si bond distances ranging from 2.34–2.39 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Ti and four Fe atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to three Ti, three Fe, and one Si atom. The Si–Si bond length is 2.36 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Ti, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.38 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Ti and four Fe atoms.},

  doi          = {10.17188/1197102},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1197102

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