Materials Data on Dy2MgS4 by Materials Project

doi:10.17188/1717007

Title: Materials Data on Dy2MgS4 by Materials Project

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Abstract

MgDy2S4 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 DyS6 octahedra and edges with three DyS6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–S bond distances ranging from 2.40–2.48 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four DyS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Dy–S bond distances ranging from 2.71–2.77 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with eight DyS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent DyS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Dy–S bond distances ranging from 2.72–2.81 Å. There are three inequivalent S2- sites. In the first S2-more »« less

Publication Date:: 2019-01-15

Other Number(s):: mp-1232124

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; Dy-Mg-S; Dy2MgS4; crystal structure

OSTI Identifier:: 1717007

DOI:: https://doi.org/10.17188/1717007

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                    Materials Data on Dy2MgS4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1717007.

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                    Materials Data on Dy2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717007

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                    2019.  
"Materials Data on Dy2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717007.  https://www.osti.gov/servlets/purl/1717007. Pub date:Tue Jan 15 23:00:00 EST 2019

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@article{osti_1717007,

  title        = {Materials Data on Dy2MgS4 by Materials Project},

  
  abstractNote = {MgDy2S4 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 DyS6 octahedra and edges with three DyS6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–S bond distances ranging from 2.40–2.48 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four DyS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Dy–S bond distances ranging from 2.71–2.77 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with eight DyS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent DyS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Dy–S bond distances ranging from 2.72–2.81 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 Dy3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Dy3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Dy3+ atoms to form distorted corner-sharing SDy3Mg trigonal pyramids.},

  doi          = {10.17188/1717007},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1717007

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Materials Data on Dy2MgS4 by Materials Project

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MgDy2S4 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 (3.14 Å) Mg–S bond lengths. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.12 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Dy3+ atoms.
Materials Data on Dy2MgS4 by Materials Project

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MgDy2S4 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 DyS6 octahedra, edges with four DyS6 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 2.54–2.64 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with three equivalent DyS6 octahedra, corners with two equivalent MgS5 squaremore »« less
Materials Data on Dy2MgS4 by Materials Project

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MgDy2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four DyS6 octahedra, and edges with three DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Mg–S bond distances ranging from 2.54–2.81 Å. In the second Mg2+ site, Mg2+ is bondedmore »« less
Materials Data on Dy2MgS4 by Materials Project

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MgDy2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgDy2S4 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 DyS6 octahedra, and corners with six DyS4 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 Dy2MgS4 by Materials Project

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MgDy2S4 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 DyS6 pentagonal pyramids and a faceface with one DyS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.34–2.48 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.69–3.24 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms tomore »« less

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