Materials Data on Tm2MgS4 by Materials Project

doi:10.17188/1711882

Title: Materials Data on Tm2MgS4 by Materials Project

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Abstract

MgTm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.35–2.50 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tm–S bond distances ranging from 2.65–3.24 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form distorted edge-sharing TmS6 pentagonal pyramids. There are a spread of Tm–S bond distances ranging from 2.55–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Tm3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Tm3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tm3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jan 16 00:00:00 EST 2019

Other Number(s):: mp-1232322

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; Tm2MgS4; Mg-S-Tm

OSTI Identifier:: 1711882

DOI:: https://doi.org/10.17188/1711882

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                    The Materials Project. Materials Data on Tm2MgS4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1711882.

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                    The Materials Project. Materials Data on Tm2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711882

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                    The Materials Project. 2019.  
"Materials Data on Tm2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711882.  https://www.osti.gov/servlets/purl/1711882. Pub date:Wed Jan 16 00:00:00 EST 2019

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@article{osti_1711882,

  title        = {Materials Data on Tm2MgS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgTm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.35–2.50 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tm–S bond distances ranging from 2.65–3.24 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form distorted edge-sharing TmS6 pentagonal pyramids. There are a spread of Tm–S bond distances ranging from 2.55–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Tm3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Tm3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tm3+ atoms.},

  doi          = {10.17188/1711882},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jan 16 00:00:00 EST 2019},

  month        = {Wed Jan 16 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1711882

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Materials Data on Tm2MgS4 by Materials Project

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MgTm2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.59 Å) and four longer (3.13 Å) Mg–S bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Tm–S bond distances ranging from 2.66–3.10 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Tm3+ atoms.
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MgTm2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six TmS6 octahedra and edges with three TmS6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Mg–S bond distances ranging from 2.39–2.47 Å. 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 four equivalent TmS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four TmS6more »« less
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