Materials Data on Nd5Si4 by Materials Project

doi:10.17188/1279973

Title: Materials Data on Nd5Si4 by Materials Project

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Abstract

Nd5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six Si atoms to form a mixture of distorted face and corner-sharing NdSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Nd–Si bond distances ranging from 3.05–3.43 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Nd–Si bond distances ranging from 2.98–3.13 Å. In the third Nd site, Nd is bonded to six Si atoms to form a mixture of distorted edge, face, and corner-sharing NdSi6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Nd–Si bond distances ranging from 3.15–3.25 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Nd andmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-640791

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; Nd5Si4; Nd-Si

OSTI Identifier:: 1279973

DOI:: https://doi.org/10.17188/1279973

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                    The Materials Project. Materials Data on Nd5Si4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279973.

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                    The Materials Project. Materials Data on Nd5Si4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279973

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                    The Materials Project. 2020.  
"Materials Data on Nd5Si4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279973.  https://www.osti.gov/servlets/purl/1279973. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1279973,

  title        = {Materials Data on Nd5Si4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six Si atoms to form a mixture of distorted face and corner-sharing NdSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Nd–Si bond distances ranging from 3.05–3.43 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Nd–Si bond distances ranging from 2.98–3.13 Å. In the third Nd site, Nd is bonded to six Si atoms to form a mixture of distorted edge, face, and corner-sharing NdSi6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Nd–Si bond distances ranging from 3.15–3.25 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Nd and one Si atom. The Si–Si bond length is 2.47 Å.},

  doi          = {10.17188/1279973},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279973

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