Materials Data on Ce5Si4 by Materials Project

doi:10.17188/1708141

Title: Materials Data on Ce5Si4 by Materials Project

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Abstract

Ce5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing CeSi6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ce–Si bond distances ranging from 3.08–3.15 Å. In the second Ce+3.20+ site, Ce+3.20+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.79 Å. In the third Ce+3.20+ site, Ce+3.20+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing CeSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ce–Si bond distances ranging from 2.92–3.04 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ce+3.20+ and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ce+3.20+ and one Si4- atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1196829

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; Ce5Si4; Ce-Si

OSTI Identifier:: 1708141

DOI:: https://doi.org/10.17188/1708141

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                    The Materials Project. Materials Data on Ce5Si4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708141.

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                    The Materials Project. Materials Data on Ce5Si4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708141

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                    The Materials Project. 2020.  
"Materials Data on Ce5Si4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708141.  https://www.osti.gov/servlets/purl/1708141. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1708141,

  title        = {Materials Data on Ce5Si4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing CeSi6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ce–Si bond distances ranging from 3.08–3.15 Å. In the second Ce+3.20+ site, Ce+3.20+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.79 Å. In the third Ce+3.20+ site, Ce+3.20+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing CeSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ce–Si bond distances ranging from 2.92–3.04 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ce+3.20+ and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ce+3.20+ and one Si4- atom.},

  doi          = {10.17188/1708141},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1708141

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