Materials Data on Tm5(ReO6)2 by Materials Project

doi:10.17188/1186027

Title: Materials Data on Tm5(ReO6)2 by Materials Project

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Abstract

Tm5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TmO6 octahedra, an edgeedge with one TmO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Tm–O bond distances ranging from 2.24–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.47 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent TmO7 pentagonal bipyramids, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.16 Å) and four longer (2.29 Å) Tm–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent TmO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with twomore »« less

Publication Date:: Fri Jul 17 04:00:00 UTC 2020

Other Number(s):: mp-10094

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; O-Re-Tm; Tm5(ReO6)2; crystal structure

OSTI Identifier:: 1186027

DOI:: https://doi.org/10.17188/1186027

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                    Materials Data on Tm5(ReO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1186027.

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                    Materials Data on Tm5(ReO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1186027

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                    2020.  
"Materials Data on Tm5(ReO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1186027.  https://www.osti.gov/servlets/purl/1186027. Pub date:Fri Jul 17 04:00:00 UTC 2020

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@article{osti_1186027,

  title        = {Materials Data on Tm5(ReO6)2 by Materials Project},

  
  abstractNote = {Tm5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TmO6 octahedra, an edgeedge with one TmO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Tm–O bond distances ranging from 2.24–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.47 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent TmO7 pentagonal bipyramids, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.16 Å) and four longer (2.29 Å) Tm–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent TmO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (1.97 Å) and two longer (2.09 Å) Re–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Re+4.50+ atom to form distorted OTm3Re tetrahedra that share corners with ten OTm4 tetrahedra, a cornercorner with one OTm2Re2 trigonal pyramid, edges with three OTm4 tetrahedra, and edges with two equivalent OTm2Re2 trigonal pyramids. In the second O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with ten OTm4 tetrahedra, corners with three equivalent OTm2Re2 trigonal pyramids, and edges with four OTm4 tetrahedra. In the third O2- site, O2- is bonded to two Tm3+ and two equivalent Re+4.50+ atoms to form distorted OTm2Re2 trigonal pyramids that share corners with eight OTm4 tetrahedra, edges with four equivalent OTm3Re tetrahedra, and an edgeedge with one OTm2Re2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Re+4.50+ atoms.},

  doi          = {10.17188/1186027},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 04:00:00 UTC 2020},

  month        = {Fri Jul 17 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1186027

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