Materials Data on Sc2FeSi2 by Materials Project

doi:10.17188/1207141

Title: Materials Data on Sc2FeSi2 by Materials Project

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Abstract

Sc2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent ScSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Sc–Si bond distances ranging from 2.71–2.97 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–3.15 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.27–2.38 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-3618

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; Sc2FeSi2; Fe-Sc-Si

OSTI Identifier:: 1207141

DOI:: https://doi.org/10.17188/1207141

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                    The Materials Project. Materials Data on Sc2FeSi2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207141.

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                    The Materials Project. Materials Data on Sc2FeSi2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207141

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                    The Materials Project. 2020.  
"Materials Data on Sc2FeSi2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207141.  https://www.osti.gov/servlets/purl/1207141. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1207141,

  title        = {Materials Data on Sc2FeSi2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent ScSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Sc–Si bond distances ranging from 2.71–2.97 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–3.15 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.27–2.38 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.55 Å.},

  doi          = {10.17188/1207141},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207141

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