Materials Data on Tm15C19 by Materials Project

doi:10.17188/1651757

Title: Materials Data on Tm15C19 by Materials Project

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Abstract

Tm15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Tm–C bond distances ranging from 2.46–2.63 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Tm–C bond distances ranging from 2.28–2.73 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Tm–C bond distances ranging from 2.29–2.76 Å. In the fourth Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.54–2.58 Å. In the fifth Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.49 Å) and four longer (2.56 Å) Tm–C bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1204458

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; Tm15C19; C-Tm

OSTI Identifier:: 1651757

DOI:: https://doi.org/10.17188/1651757

Citation Formats


                    The Materials Project. Materials Data on Tm15C19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651757.

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                    The Materials Project. Materials Data on Tm15C19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651757

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                    The Materials Project. 2020.  
"Materials Data on Tm15C19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651757.  https://www.osti.gov/servlets/purl/1651757. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1651757,

  title        = {Materials Data on Tm15C19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Tm–C bond distances ranging from 2.46–2.63 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Tm–C bond distances ranging from 2.28–2.73 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Tm–C bond distances ranging from 2.29–2.76 Å. In the fourth Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.54–2.58 Å. In the fifth Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.49 Å) and four longer (2.56 Å) Tm–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with six CTm6 octahedra and edges with twelve CTm5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C+2.37- site, C+2.37- is bonded to five Tm3+ and one C+2.37- atom to form distorted CTm5C octahedra that share corners with seven CTm5C octahedra and edges with eight CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.34 Å. In the third C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Tm3+ and two C+2.37- atoms. The C–C bond length is 1.34 Å. In the fourth C+2.37- site, C+2.37- is bonded to five Tm3+ and one C+2.37- atom to form distorted CTm5C octahedra that share corners with seven CTm5C octahedra and edges with eight CTm6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°. In the fifth C+2.37- site, C+2.37- is bonded to six Tm3+ atoms to form a mixture of edge and corner-sharing CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to six Tm3+ atoms to form a mixture of edge and corner-sharing CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},

  doi          = {10.17188/1651757},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1651757

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