Materials Data on Tm4C7 by Materials Project

doi:10.17188/1722265

Title: Materials Data on Tm4C7 by Materials Project

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Abstract

Tm4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Tm–C bond distances ranging from 2.40–2.80 Å. In the second Tm3+ site, Tm3+ is bonded to seven C+1.71- atoms to form distorted TmC7 octahedra that share corners with two equivalent TmC7 octahedra, a cornercorner with one CTm4C trigonal bipyramid, and edges with five equivalent TmC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.45–2.96 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Tm3+ and one C+1.71- atom. The C–C bond length is 1.34 Å. In the second C+1.71- site, C+1.71- is bonded to four Tm3+ and one C+1.71- atom to form distorted CTm4C trigonal bipyramids that share a cornercorner with one TmC7 octahedra, a cornercorner with one CTm6 octahedra, corners with six equivalent CTm4C trigonal bipyramids, and edges with two equivalent CTm6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. The C–C bond length is 1.32 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1207978

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; Tm4C7; C-Tm

OSTI Identifier:: 1722265

DOI:: https://doi.org/10.17188/1722265

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                    The Materials Project. Materials Data on Tm4C7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1722265.

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                    The Materials Project. Materials Data on Tm4C7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722265

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                    The Materials Project. 2019.  
"Materials Data on Tm4C7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722265.  https://www.osti.gov/servlets/purl/1722265. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1722265,

  title        = {Materials Data on Tm4C7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Tm–C bond distances ranging from 2.40–2.80 Å. In the second Tm3+ site, Tm3+ is bonded to seven C+1.71- atoms to form distorted TmC7 octahedra that share corners with two equivalent TmC7 octahedra, a cornercorner with one CTm4C trigonal bipyramid, and edges with five equivalent TmC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.45–2.96 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Tm3+ and one C+1.71- atom. The C–C bond length is 1.34 Å. In the second C+1.71- site, C+1.71- is bonded to four Tm3+ and one C+1.71- atom to form distorted CTm4C trigonal bipyramids that share a cornercorner with one TmC7 octahedra, a cornercorner with one CTm6 octahedra, corners with six equivalent CTm4C trigonal bipyramids, and edges with two equivalent CTm6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. The C–C bond length is 1.32 Å. In the third C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Tm3+ and two C+1.71- atoms. In the fourth C+1.71- site, C+1.71- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with two equivalent CTm4C trigonal bipyramids, edges with two equivalent CTm6 octahedra, and edges with four equivalent CTm4C trigonal bipyramids.},

  doi          = {10.17188/1722265},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1722265

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