Materials Data on Nd(ScSi)4 by Materials Project

doi:10.17188/1719430

Title: Materials Data on Nd(ScSi)4 by Materials Project

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Abstract

Nd(ScSi)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Nd–Si bond distances ranging from 2.93–3.24 Å. There are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.83 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.86 Å. In the third Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–3.00 Å. In the fourth Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Sc–Si bond distances ranging from 2.86–3.02 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1220582

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; Nd(ScSi)4; Nd-Sc-Si

OSTI Identifier:: 1719430

DOI:: https://doi.org/10.17188/1719430

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                    The Materials Project. Materials Data on Nd(ScSi)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719430.

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                    The Materials Project. Materials Data on Nd(ScSi)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719430

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                    The Materials Project. 2020.  
"Materials Data on Nd(ScSi)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719430.  https://www.osti.gov/servlets/purl/1719430. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1719430,

  title        = {Materials Data on Nd(ScSi)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd(ScSi)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Nd–Si bond distances ranging from 2.93–3.24 Å. There are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.83 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.86 Å. In the third Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–3.00 Å. In the fourth Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Sc–Si bond distances ranging from 2.86–3.02 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Nd, seven Sc, and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Nd, six Sc, and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Nd, five Sc, and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Nd, six Sc, and one Si atom.},

  doi          = {10.17188/1719430},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1719430

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