Materials Data on Nd2MoC2 by Materials Project

doi:10.17188/1272903

Title: Materials Data on Nd2MoC2 by Materials Project

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Abstract

Nd2MoC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Nd–C bond distances ranging from 2.50–2.66 Å. Mo2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing MoC4 trigonal pyramids. There are two shorter (2.09 Å) and two longer (2.15 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Nd3+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing CNd4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. In the second C4- site, C4- is bonded to four equivalent Nd3+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing CNd4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-603912

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; Nd2MoC2; C-Mo-Nd

OSTI Identifier:: 1272903

DOI:: https://doi.org/10.17188/1272903

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                    The Materials Project. Materials Data on Nd2MoC2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272903.

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                    The Materials Project. Materials Data on Nd2MoC2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272903

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                    The Materials Project. 2020.  
"Materials Data on Nd2MoC2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272903.  https://www.osti.gov/servlets/purl/1272903. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1272903,

  title        = {Materials Data on Nd2MoC2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2MoC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Nd–C bond distances ranging from 2.50–2.66 Å. Mo2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing MoC4 trigonal pyramids. There are two shorter (2.09 Å) and two longer (2.15 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Nd3+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing CNd4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. In the second C4- site, C4- is bonded to four equivalent Nd3+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing CNd4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°.},

  doi          = {10.17188/1272903},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1272903

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