Materials Data on Nd5Si3O13 by Materials Project

doi:10.17188/1757646

Title: Materials Data on Nd5Si3O13 by Materials Project

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Abstract

Nd5Si3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.72 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.50 Å) Nd–O bond lengths. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd+2.80+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd+2.80+ and one Si4+ atom. In the fourth O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1210042

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; Nd5Si3O13; Nd-O-Si

OSTI Identifier:: 1757646

DOI:: https://doi.org/10.17188/1757646

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                    The Materials Project. Materials Data on Nd5Si3O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757646.

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                    The Materials Project. Materials Data on Nd5Si3O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757646

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                    The Materials Project. 2020.  
"Materials Data on Nd5Si3O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757646.  https://www.osti.gov/servlets/purl/1757646. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757646,

  title        = {Materials Data on Nd5Si3O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd5Si3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.72 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.50 Å) Nd–O bond lengths. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd+2.80+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd+2.80+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Si4+ atom.},

  doi          = {10.17188/1757646},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757646

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