Materials Data on Tm4B3C4 by Materials Project

doi:10.17188/1680550

Title: Materials Data on Tm4B3C4 by Materials Project

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Abstract

Tm4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tm4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.48–2.67 Å. In the second Tm3+ site, Tm3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.24–2.52 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a linear geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.47 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Tm3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CTm5B octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second C+3.75- site, C+3.75-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1095577

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; Tm4B3C4; B-C-Tm

OSTI Identifier:: 1680550

DOI:: https://doi.org/10.17188/1680550

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                    The Materials Project. Materials Data on Tm4B3C4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680550.

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                    The Materials Project. Materials Data on Tm4B3C4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680550

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                    The Materials Project. 2020.  
"Materials Data on Tm4B3C4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680550.  https://www.osti.gov/servlets/purl/1680550. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1680550,

  title        = {Materials Data on Tm4B3C4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm4B3C4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tm4B3C4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.48–2.67 Å. In the second Tm3+ site, Tm3+ is bonded to five C+3.75- atoms to form a mixture of edge and corner-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.24–2.52 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a linear geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.47 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to five Tm3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CTm5B octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second C+3.75- site, C+3.75- is bonded to five Tm3+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CTm5B octahedra. The corner-sharing octahedral tilt angles are 10°.},

  doi          = {10.17188/1680550},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680550

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