Materials Data on Nd12(ReC3)5 by Materials Project

doi:10.17188/1677854

Title: Materials Data on Nd12(ReC3)5 by Materials Project

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Abstract

Nd12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to five C+3.47- atoms to form distorted NdC5 square pyramids that share corners with three equivalent NdC5 square pyramids, edges with four equivalent NdC8 hexagonal bipyramids, and an edgeedge with one NdC5 square pyramid. There are a spread of Nd–C bond distances ranging from 2.49–2.70 Å. In the second Nd3+ site, Nd3+ is bonded to eight C+3.47- atoms to form distorted NdC8 hexagonal bipyramids that share corners with four equivalent NdC8 hexagonal bipyramids, edges with two equivalent NdC8 hexagonal bipyramids, and edges with eight equivalent NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.69–2.87 Å. In the third Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Nd–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.47- atoms. There is one shorter (1.94 Å) and two longer (2.05 Å) Re–C bond length. In the second Re+3.20+ site,more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1199583

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Nd-Re; crystal structure; Nd12(ReC3)5

OSTI Identifier:: 1677854

DOI:: https://doi.org/10.17188/1677854

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                    Materials Data on Nd12(ReC3)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677854.

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                    Materials Data on Nd12(ReC3)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677854

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                    2020.  
"Materials Data on Nd12(ReC3)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677854.  https://www.osti.gov/servlets/purl/1677854. Pub date:Sat May 02 20:00:00 EDT 2020

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@article{osti_1677854,

  title        = {Materials Data on Nd12(ReC3)5 by Materials Project},

  
  abstractNote = {Nd12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to five C+3.47- atoms to form distorted NdC5 square pyramids that share corners with three equivalent NdC5 square pyramids, edges with four equivalent NdC8 hexagonal bipyramids, and an edgeedge with one NdC5 square pyramid. There are a spread of Nd–C bond distances ranging from 2.49–2.70 Å. In the second Nd3+ site, Nd3+ is bonded to eight C+3.47- atoms to form distorted NdC8 hexagonal bipyramids that share corners with four equivalent NdC8 hexagonal bipyramids, edges with two equivalent NdC8 hexagonal bipyramids, and edges with eight equivalent NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.69–2.87 Å. In the third Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Nd–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.47- atoms. There is one shorter (1.94 Å) and two longer (2.05 Å) Re–C bond length. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Nd3+ and one Re+3.20+ atom to form a mixture of distorted edge and corner-sharing CNd5Re octahedra. The corner-sharing octahedra tilt angles range from 7–41°. In the second C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four Nd3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Nd3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Nd3+ and two equivalent Re+3.20+ atoms to form CNd4Re2 octahedra that share corners with four equivalent CNd4Re2 octahedra and edges with four equivalent CNd5Re octahedra. The corner-sharing octahedra tilt angles range from 1–31°.},

  doi          = {10.17188/1677854},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677854

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