Materials Data on Y2MgS4 by Materials Project

doi:10.17188/1705946

Title: Materials Data on Y2MgS4 by Materials Project

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Abstract

MgY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 trigonal pyramids that share corners with three equivalent YS6 pentagonal pyramids and a faceface with one YS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.34–2.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.70–3.23 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form distorted YS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent YS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Y–S bond distances ranging from 2.59–2.89 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 Y3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to onemore » Mg2+ and three Y3+ atoms.« less

Publication Date:: 2019-02-05

Other Number(s):: mp-1232387

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; Mg-S-Y; Y2MgS4; crystal structure

OSTI Identifier:: 1705946

DOI:: https://doi.org/10.17188/1705946

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                    Materials Data on Y2MgS4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1705946.

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                    Materials Data on Y2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705946

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                    2019.  
"Materials Data on Y2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705946.  https://www.osti.gov/servlets/purl/1705946. Pub date:Tue Feb 05 23:00:00 EST 2019

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@article{osti_1705946,

  title        = {Materials Data on Y2MgS4 by Materials Project},

  
  abstractNote = {MgY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 trigonal pyramids that share corners with three equivalent YS6 pentagonal pyramids and a faceface with one YS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.34–2.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.70–3.23 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form distorted YS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent YS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Y–S bond distances ranging from 2.59–2.89 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 Y3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Y3+ atoms.},

  doi          = {10.17188/1705946},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {2}

}

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DOI: https://doi.org/10.17188/1705946

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Materials Data on Y2MgS4 by Materials Project

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MgY2S4 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 YS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.51 Å. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent YS6 octahedra. All Y–S bond lengths are 2.75 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Y3+more » atoms.« less
Materials Data on Y2MgS4 by Materials Project

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MgY2S4 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 YS6 octahedra, edges with four YS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–S bond distances ranging from 2.55–2.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent MgS5 squaremore »« less
Materials Data on Y2MgS4 by Materials Project

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MgY2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgY2S4 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 YS6 octahedra, and corners with six YS4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–S bond distances ranging from 2.44–2.48 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms tomore »« less
Materials Data on Y2MgS4 by Materials Project

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MgY2S4 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 YS6 octahedra and edges with three YS6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–S bond distances ranging from 2.40–2.49 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four YS6more »« less
Materials Data on Y2MgS4 by Materials Project

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MgY2S4 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 (2.61 Å) and four longer (3.16 Å) Mg–S bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Y–S bond distances ranging from 2.70–3.13 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Y3+ atoms.

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