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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2MgS4 by Materials Project

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+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgS4 by Materials Project

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 square pyramids, edges with six YS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–S bond distances ranging from 2.70–2.83 Å. In the second 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 square pyramids, edges with four YS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–S bond distances ranging from 2.65–2.84 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing SY2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY2Mg3 square pyramids and edges with five SY3Mg2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgS4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgS4 by Materials Project

MgY2S4 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 YS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four YS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Mg–S bond distances ranging from 2.55–2.80 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four YS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Mg–S bond distances ranging from 2.56–2.73 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent YS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one YS6 octahedra, edges with four MgS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Y–S bond distances ranging from 2.69–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent YS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one YS6 octahedra, edges with four MgS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Y–S bond distances ranging from 2.68–2.78 Å. In the third Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four YS6 octahedra, edges with three MgS6 octahedra, edges with three YS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Y–S bond distances ranging from 2.73–3.02 Å. In the fourth Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four YS6 octahedra, edges with three MgS6 octahedra, edges with three YS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Y–S bond distances ranging from 2.72–3.02 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+ and three Y3+ atoms to form distorted SY3Mg2 trigonal bipyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with three equivalent SY3Mg tetrahedra, corners with two equivalent SY3Mg2 trigonal bipyramids, edges with five SY3Mg2 square pyramids, and edges with three SY3Mg2 trigonal bipyramids. In the second S2- site, S2- is bonded to two Mg2+ and three Y3+ atoms to form distorted SY3Mg2 trigonal bipyramids that share corners with six SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with two equivalent SY3Mg2 trigonal bipyramids, edges with three SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with three SY3Mg2 trigonal bipyramids. In the third S2- site, S2- is bonded to one Mg2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing SY3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Y3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Y3+ atoms to form distorted SY3Mg2 square pyramids that share a cornercorner with one SY3Mg tetrahedra, corners with eight SY3Mg2 trigonal bipyramids, edges with four SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with two SY3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three Y3+ atoms to form distorted SY3Mg2 square pyramids that share corners with two equivalent SY4Mg square pyramids, a cornercorner with one SY3Mg tetrahedra, corners with six SY3Mg2 trigonal bipyramids, edges with three SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with three SY3Mg2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four Y3+ atoms to form distorted SY4Mg square pyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with two equivalent SY4Mg trigonal bipyramids, edges with three SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with five SY3Mg2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Mg2+ and four Y3+ atoms to form distorted SY4Mg trigonal bipyramids that share corners with eight SY3Mg2 square pyramids, corners with three equivalent SY3Mg tetrahedra, edges with two SY3Mg2 square pyramids, and edges with four SY3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgS4 by Materials Project

MgY2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent YS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–S bond distances ranging from 2.55–2.65 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four equivalent YS6 octahedra, edges with three equivalent MgS6 octahedra, edges with three equivalent YS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Y–S bond distances ranging from 2.72–3.05 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent MgS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent MgS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Y3+ atoms to form distorted SY4Mg trigonal bipyramids that share corners with eight SY3Mg2 square pyramids, corners with five equivalent SY3Mg tetrahedra, edges with four SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with two equivalent SY4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with six equivalent SY4Mg trigonal bipyramids, edges with five SY3Mg2 square pyramids, edges with two equivalent SY3Mg tetrahedra, and an edgeedge with one SY4Mg trigonal bipyramid. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with five equivalent SY3Mg tetrahedra, corners with two equivalent SY4Mg trigonal bipyramids, edges with five SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with three equivalent SY4Mg trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Mg2+ and three Y3+ atoms to form distorted SY3Mg tetrahedra that share corners with seven SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with five equivalent SY4Mg trigonal bipyramids, edges with three SY3Mg2 square pyramids, and an edgeedge with one SY4Mg trigonal bipyramid.

36 MATERIALS SCIENCE↗