Materials Data on Nd2Re3Si5 by Materials Project

doi:10.17188/1197616

Title: Materials Data on Nd2Re3Si5 by Materials Project

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Abstract

Nd2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Nd–Si bond distances ranging from 2.89–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.50 Å) and two longer (2.68 Å) Re–Si bond lengths. In the second Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.48–2.54 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Nd3+ and four equivalent Re+4.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Nd3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Nd3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths aremore » 2.86 Å.« less

Authors:: The Materials Project

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

Other Number(s):: mp-22401

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; Nd2Re3Si5; Nd-Re-Si

OSTI Identifier:: 1197616

DOI:: https://doi.org/10.17188/1197616

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                    The Materials Project. Materials Data on Nd2Re3Si5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197616.

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                    The Materials Project. Materials Data on Nd2Re3Si5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197616

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                    The Materials Project. 2020.  
"Materials Data on Nd2Re3Si5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197616.  https://www.osti.gov/servlets/purl/1197616. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1197616,

  title        = {Materials Data on Nd2Re3Si5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Nd–Si bond distances ranging from 2.89–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.50 Å) and two longer (2.68 Å) Re–Si bond lengths. In the second Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.48–2.54 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Nd3+ and four equivalent Re+4.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Nd3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Nd3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.86 Å.},

  doi          = {10.17188/1197616},

  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/10.17188/1197616

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