Materials Data on Tm2ZnS4 by Materials Project

doi:10.17188/1192304

Title: Materials Data on Tm2ZnS4 by Materials Project

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Abstract

Tm2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with eight TmS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent TmS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Tm–S bond distances ranging from 2.69–2.74 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four equivalent TmS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four TmS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Tm–S bond distances ranging from 2.69–2.72 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six TmS6 octahedra and edges with three TmS6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–S bond distances ranging from 2.30–2.39 Å. There are three inequivalent S2- sites. In the first S2-more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-17043

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; Tm2ZnS4; S-Tm-Zn

OSTI Identifier:: 1192304

DOI:: https://doi.org/10.17188/1192304

Citation Formats


                    The Materials Project. Materials Data on Tm2ZnS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192304.

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                    The Materials Project. Materials Data on Tm2ZnS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192304

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                    The Materials Project. 2020.  
"Materials Data on Tm2ZnS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192304.  https://www.osti.gov/servlets/purl/1192304. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1192304,

  title        = {Materials Data on Tm2ZnS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with eight TmS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent TmS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Tm–S bond distances ranging from 2.69–2.74 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four equivalent TmS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four TmS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Tm–S bond distances ranging from 2.69–2.72 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six TmS6 octahedra and edges with three TmS6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–S bond distances ranging from 2.30–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Tm3+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Tm3+ and one Zn2+ atom. In the third S2- site, S2- is bonded to three Tm3+ and one Zn2+ atom to form distorted corner-sharing STm3Zn trigonal pyramids.},

  doi          = {10.17188/1192304},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192304

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