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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy2MgS4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMgS3 by Materials Project

MgDyS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form distorted MgS6 octahedra that share corners with four equivalent DyS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent DyS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.55–2.85 Å. Dy3+ is bonded to six S+1.67- atoms to form distorted DyS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one DyS6 pentagonal pyramid, and a faceface with one DyS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Dy–S bond distances ranging from 2.67–2.93 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Dy3+ atoms. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Dy3+ atoms to form edge-sharing SDy2Mg2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4MgS7 by Materials Project

MgDy4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three DyS6 octahedra, corners with two equivalent DyS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, and edges with three equivalent DyS6 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. There are a spread of Mg–S bond distances ranging from 2.56–2.68 Å. There are four 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 2.71–3.08 Å. In the second Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with two equivalent MgS6 octahedra, corners with six DyS6 octahedra, edges with four DyS6 octahedra, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Dy–S bond distances ranging from 2.70–3.00 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one MgS6 octahedra, a cornercorner with one DyS6 octahedra, corners with two equivalent DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, and edges with three equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Dy–S bond distances ranging from 2.67–2.73 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four equivalent DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, edges with three equivalent MgS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SDy4Mg trigonal bipyramids that share corners with five SDy3Mg tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy4 tetrahedra, and edges with five SDy4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 trigonal bipyramids that share corners with five SDy3Mg tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with five SDy4Mg trigonal bipyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy3Mg tetrahedra, corners with six SDy4Mg trigonal bipyramids, edges with three SDy3Mg tetrahedra, and edges with six SDy3Mg2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy4 tetrahedra, corners with six SDy4Mg trigonal bipyramids, edges with three SDy3Mg tetrahedra, and edges with six SDy4Mg trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Mg2+ and three Dy3+ atoms to form distorted SDy3Mg tetrahedra that share corners with three SDy3Mg tetrahedra, corners with nine SDy4Mg trigonal bipyramids, and edges with four SDy3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Dy3+ atoms to form distorted SDy4 tetrahedra that share corners with three SDy3Mg tetrahedra, corners with nine SDy4Mg trigonal bipyramids, and edges with four SDy4Mg trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2MgS4 by Materials Project

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 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 2.56–2.73 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent DyS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one DyS6 octahedra, edges with four MgS6 octahedra, and edges with three DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Dy–S bond distances ranging from 2.69–2.76 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent DyS6 octahedra, corners with four DyS7 pentagonal bipyramids, an edgeedge with one DyS6 octahedra, edges with four MgS6 octahedra, and edges with three DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four DyS6 octahedra, edges with three MgS6 octahedra, edges with three DyS6 octahedra, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Dy–S bond distances ranging from 2.72–3.02 Å. In the fourth Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four DyS6 octahedra, edges with three MgS6 octahedra, edges with three DyS6 octahedra, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Dy–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 Dy3+ atoms to form distorted SDy3Mg2 trigonal bipyramids that share corners with two equivalent SDy3Mg2 square pyramids, corners with three equivalent SDy3Mg tetrahedra, corners with two equivalent SDy3Mg2 trigonal bipyramids, edges with five SDy3Mg2 square pyramids, and edges with three SDy3Mg2 trigonal bipyramids. In the second S2- site, S2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 trigonal bipyramids that share corners with six SDy3Mg2 square pyramids, corners with two equivalent SDy3Mg tetrahedra, corners with two equivalent SDy3Mg2 trigonal bipyramids, edges with three SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with three SDy3Mg2 trigonal bipyramids. In the third S2- site, S2- is bonded to one Mg2+ and three Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Dy3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 square pyramids that share a cornercorner with one SDy3Mg tetrahedra, corners with eight SDy3Mg2 trigonal bipyramids, edges with four SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with two SDy3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SDy3Mg2 square pyramids that share corners with two equivalent SDy4Mg square pyramids, a cornercorner with one SDy3Mg tetrahedra, corners with six SDy3Mg2 trigonal bipyramids, edges with three SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with three SDy3Mg2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SDy4Mg square pyramids that share corners with two equivalent SDy3Mg2 square pyramids, corners with two equivalent SDy3Mg tetrahedra, corners with two equivalent SDy4Mg trigonal bipyramids, edges with three SDy3Mg2 square pyramids, an edgeedge with one SDy3Mg tetrahedra, and edges with five SDy3Mg2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SDy4Mg trigonal bipyramids that share corners with eight SDy3Mg2 square pyramids, corners with three equivalent SDy3Mg tetrahedra, edges with two SDy3Mg2 square pyramids, and edges with four SDy3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2MgS4 by Materials Project

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 square pyramids, edges with six DyS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Dy–S bond distances ranging from 2.69–2.82 Å. In the second 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 square pyramids, edges with four DyS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Dy–S bond distances ranging from 2.64–2.84 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SDy2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Dy3+ atoms to form SDy3Mg2 square pyramids that share corners with two equivalent SDy2Mg3 square pyramids and edges with five SDy3Mg2 square pyramids.

36 MATERIALS SCIENCE↗