Materials Data on Nd5Si3 by Materials Project

doi:10.17188/1274019

Title: Materials Data on Nd5Si3 by Materials Project

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Abstract

Nd5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded to six Si4- atoms to form NdSi6 octahedra that share corners with six equivalent NdSi6 octahedra, corners with sixteen equivalent NdSi5 trigonal bipyramids, and faces with eight equivalent NdSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are four shorter (3.14 Å) and two longer (3.48 Å) Nd–Si bond lengths. In the second Nd+2.40+ site, Nd+2.40+ is bonded to five Si4- atoms to form distorted NdSi5 trigonal bipyramids that share corners with four equivalent NdSi6 octahedra, corners with twelve equivalent NdSi5 trigonal bipyramids, edges with seven equivalent NdSi5 trigonal bipyramids, faces with two equivalent NdSi6 octahedra, and a faceface with one NdSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Nd–Si bond distances ranging from 3.06–3.23 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nd+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Nd+2.40+ and one Si4- atom. The Si–Si bond length is 2.55more » Å.« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-567735

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; Nd5Si3; Nd-Si

OSTI Identifier:: 1274019

DOI:: https://doi.org/10.17188/1274019

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                    The Materials Project. Materials Data on Nd5Si3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274019.

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                    The Materials Project. Materials Data on Nd5Si3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274019

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                    The Materials Project. 2020.  
"Materials Data on Nd5Si3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274019.  https://www.osti.gov/servlets/purl/1274019. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1274019,

  title        = {Materials Data on Nd5Si3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded to six Si4- atoms to form NdSi6 octahedra that share corners with six equivalent NdSi6 octahedra, corners with sixteen equivalent NdSi5 trigonal bipyramids, and faces with eight equivalent NdSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are four shorter (3.14 Å) and two longer (3.48 Å) Nd–Si bond lengths. In the second Nd+2.40+ site, Nd+2.40+ is bonded to five Si4- atoms to form distorted NdSi5 trigonal bipyramids that share corners with four equivalent NdSi6 octahedra, corners with twelve equivalent NdSi5 trigonal bipyramids, edges with seven equivalent NdSi5 trigonal bipyramids, faces with two equivalent NdSi6 octahedra, and a faceface with one NdSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Nd–Si bond distances ranging from 3.06–3.23 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nd+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Nd+2.40+ and one Si4- atom. The Si–Si bond length is 2.55 Å.},

  doi          = {10.17188/1274019},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274019

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