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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy2S3 by Materials Project

Dy2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.82–3.34 Å. In the second Dy3+ site, Dy3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.75–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted corner and edge-sharing SDy5 square pyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted corner and edge-sharing SDy5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyS2 by Materials Project

DyS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Dy–S bond lengths are 3.23 Å. S+1.50- is bonded to six equivalent Dy3+ and six equivalent S+1.50- atoms to form a mixture of edge, face, and corner-sharing SDy6S6 cuboctahedra. All S–S bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyS by Materials Project

DyS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–S bond lengths are 2.76 Å. S is bonded to six equivalent Dy atoms to form a mixture of edge and corner-sharing SDy6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2S3 by Materials Project

Dy2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.17 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.75–2.99 Å. In the third Dy3+ site, Dy3+ is bonded to eight S2- atoms to form distorted edge-sharing DyS8 hexagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.76–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Dy3+ atoms. In the second S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted corner, edge, and face-sharing SDy5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted corner, edge, and face-sharing SDy5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3S4 by Materials Project

Dy3S4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Dy is bonded to eight equivalent S atoms to form a mixture of distorted edge, face, and corner-sharing DyS8 hexagonal bipyramids. There are four shorter (2.77 Å) and four longer (2.99 Å) Dy–S bond lengths. S is bonded to six equivalent Dy atoms to form a mixture of distorted edge, face, and corner-sharing SDy6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2S3 by Materials Project

Dy2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted edge-sharing DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.73–2.90 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge, corner, and face-sharing SDy5 square pyramids. In the second S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge, corner, and face-sharing SDy5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyS2 by Materials Project

DyS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Dy–S bond distances ranging from 2.83–2.92 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5S7 by Materials Project

Dy5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to six S atoms to form DyS6 octahedra that share corners with two equivalent DyS6 octahedra, corners with four equivalent DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, and edges with six equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.68 Å) and four longer (2.75 Å) Dy–S bond lengths. In the second Dy site, Dy is bonded to six S atoms to form DyS6 octahedra that share corners with three DyS6 octahedra, corners with six equivalent DyS7 pentagonal bipyramids, edges with five equivalent DyS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Dy–S bond distances ranging from 2.69–2.83 Å. In the third Dy site, Dy is bonded to seven S atoms to form distorted DyS7 pentagonal bipyramids that share corners with eight DyS6 octahedra, edges with four DyS6 octahedra, edges with two equivalent DyS7 pentagonal bipyramids, 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 2.75–2.94 Å. There are four inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four equivalent Dy atoms. In the second S site, S is bonded to five Dy atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy4 tetrahedra, corners with six SDy5 trigonal bipyramids, edges with three equivalent SDy4 tetrahedra, and edges with six SDy5 trigonal bipyramids. In the third S site, S is bonded to four Dy atoms to form distorted SDy4 tetrahedra that share corners with three equivalent SDy4 tetrahedra, corners with nine SDy5 trigonal bipyramids, and edges with four SDy5 trigonal bipyramids. In the fourth S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with five equivalent SDy4 tetrahedra, corners with four equivalent SDy5 trigonal bipyramids, an edgeedge with one SDy4 tetrahedra, and edges with five SDy5 trigonal bipyramids.

36 MATERIALS SCIENCE↗