Materials Data on Mg(InS2)2 by Materials Project

doi:10.17188/1681590

Title: Materials Data on Mg(InS2)2 by Materials Project

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Abstract

MgIn2S4 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 InS6 octahedra and edges with three InS6 octahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Mg–S bond distances ranging from 2.43–2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four InS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of In–S bond distances ranging from 2.59–2.71 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with eight InS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent InS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of In–S bond distances ranging from 2.58–2.84 Å. There are three inequivalent S2- sites. In the first S2-more »« less

Publication Date:: 2019-01-16

Other Number(s):: mp-1232222

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; In-Mg-S; Mg(InS2)2; crystal structure

OSTI Identifier:: 1681590

DOI:: https://doi.org/10.17188/1681590

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                    Materials Data on Mg(InS2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1681590.

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                    Materials Data on Mg(InS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681590

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                    2019.  
"Materials Data on Mg(InS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681590.  https://www.osti.gov/servlets/purl/1681590. Pub date:Wed Jan 16 04:00:00 UTC 2019

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@article{osti_1681590,

  title        = {Materials Data on Mg(InS2)2 by Materials Project},

  
  abstractNote = {MgIn2S4 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 InS6 octahedra and edges with three InS6 octahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Mg–S bond distances ranging from 2.43–2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four InS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of In–S bond distances ranging from 2.59–2.71 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with eight InS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent InS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of In–S bond distances ranging from 2.58–2.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three In3+ atoms to form distorted corner-sharing SMgIn3 tetrahedra.},

  doi          = {10.17188/1681590},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1681590

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Materials Data on Mg(InS2)2 by Materials Project

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MgIn2S4 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 InS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–S bond lengths are 2.49 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.65 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent In3+more » atoms.« less
Materials Data on Mg(InS2)2 by Materials Project

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MgIn2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form distorted MgS4 trigonal pyramids that share corners with eight equivalent InS4 tetrahedra. All Mg–S bond lengths are 2.49 Å. In3+ is bonded to four equivalent S2- atoms to form distorted InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with four equivalent MgS4 trigonal pyramids. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms.
Materials Data on Mg(InS2)2 by Materials Project

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MgIn2S4 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 InS6 octahedra, corners with two equivalent MgS6 octahedra, an edgeedge with one MgS6 octahedra, and edges with four InS6 octahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Mg–S bond distances ranging from 2.54–2.79 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercornermore »« less
Materials Data on Mg(InS2)2 by Materials Project

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MgIn2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgIn2S4 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 InS6 octahedra, and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Mg–S bond distances ranging from 2.45–2.48 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms tomore »« less
Materials Data on Mg(InS2)2 by Materials Project

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MgIn2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven S2- atoms to form distorted MgS7 pentagonal bipyramids that share corners with eight InS6 octahedra, edges with five InS6 octahedra, edges with two equivalent MgS7 pentagonal bipyramids, and faces with two equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–66°. There are a spread of Mg–S bond distances ranging from 2.64–2.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalentmore »« less

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