Materials Data on Tm2MgS4 by Materials Project

doi:10.17188/1684350

Title: Materials Data on Tm2MgS4 by Materials Project

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Abstract

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 TmS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Tm–S bond distances ranging from 2.66–2.74 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with eight TmS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent TmS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Tm–S bond distances ranging from 2.69–2.77 Å. There are three inequivalent S2- sites. In the first S2-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1232263

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:: 1684350

DOI:: https://doi.org/10.17188/1684350

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                    The Materials Project. Materials Data on Tm2MgS4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1684350.

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                    The Materials Project. Materials Data on Tm2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684350

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                    The Materials Project. 2019.  
"Materials Data on Tm2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684350.  https://www.osti.gov/servlets/purl/1684350. Pub date:Wed Jan 16 00:00:00 EST 2019

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@article{osti_1684350,

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

  author       = {The Materials Project},

  abstractNote = {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 TmS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Tm–S bond distances ranging from 2.66–2.74 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with eight TmS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent TmS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Tm–S bond distances ranging from 2.69–2.77 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tm3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tm3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Tm3+ atoms to form distorted corner-sharing STm3Mg trigonal pyramids.},

  doi          = {10.17188/1684350},

  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/10.17188/1684350

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Materials Data on Tm2MgS4 by Materials Project

Dataset The Materials Project

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.
Materials Data on Tm2MgS4 by Materials Project

Dataset The Materials Project

MgTm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four TmS6 octahedra, edges with four TmS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Mg–S bond distances ranging from 2.55–2.62 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 three equivalent TmS6 octahedra, corners with two equivalent MgS5 squaremore »« less
Materials Data on Tm2MgS4 by Materials Project

Dataset The Materials Project

MgTm2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTm2S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent TmS6 octahedra, and corners with six TmS4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Mg–S bond distances ranging from 2.43–2.47 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms tomore »« less
Materials Data on Tm2MgS4 by Materials Project

Dataset The Materials Project

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 2.55–2.82more »« less
Materials Data on Tm2MgS4 by Materials Project

Dataset The Materials Project

MgTm2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–S bond lengths are 2.50 Å. Tm3+ is bonded to six equivalent S2- atoms to form TmS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent TmS6 octahedra. All Tm–S bond lengths are 2.71 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Tm3+more » atoms.« less

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