Materials Data on Tm5S7 by Materials Project

doi:10.17188/1695977

Title: Materials Data on Tm5S7 by Materials Project

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Abstract

Tm5S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Tm–S bond distances ranging from 2.65–2.79 Å. In the second Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Tm–S bond distances ranging from 2.65–2.79 Å. In the third Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with two TmS6 octahedra, corners with four TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Tm–S bond distancesmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1216618

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; Tm5S7; S-Tm

OSTI Identifier:: 1695977

DOI:: https://doi.org/10.17188/1695977

Citation Formats


                    The Materials Project. Materials Data on Tm5S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695977.

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                    The Materials Project. Materials Data on Tm5S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695977

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                    The Materials Project. 2020.  
"Materials Data on Tm5S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695977.  https://www.osti.gov/servlets/purl/1695977. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1695977,

  title        = {Materials Data on Tm5S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm5S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Tm–S bond distances ranging from 2.65–2.79 Å. In the second Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Tm–S bond distances ranging from 2.65–2.79 Å. In the third Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with two TmS6 octahedra, corners with four TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Tm–S bond distances ranging from 2.64–2.71 Å. In the fourth Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Tm–S bond distances ranging from 2.72–2.91 Å. In the fifth Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tm–S bond distances ranging from 2.71–2.92 Å. There are seven inequivalent S sites. In the first S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with six STm5 trigonal bipyramids, edges with two equivalent STm4 tetrahedra, and edges with six STm5 trigonal bipyramids. In the second S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with six STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with six STm5 trigonal bipyramids. In the third S site, S is bonded to four Tm atoms to form distorted STm4 tetrahedra that share corners with two equivalent STm4 tetrahedra, corners with nine STm5 trigonal bipyramids, and edges with four STm5 trigonal bipyramids. In the fourth S site, S is bonded in a distorted rectangular see-saw-like geometry to four Tm atoms. In the fifth S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share a cornercorner with one STm4 tetrahedra, corners with four STm5 trigonal bipyramids, and edges with five STm5 trigonal bipyramids. In the sixth S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm5 trigonal bipyramids. In the seventh S site, S is bonded in a square co-planar geometry to four Tm atoms.},

  doi          = {10.17188/1695977},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1695977

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