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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GdScS3 by Materials Project

GdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.76–2.94 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Sc–S bond distances ranging from 2.54–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SGd2Sc2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Sc2S7 by Materials Project

Gd3Sc2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with two equivalent GdS6 octahedra, corners with six equivalent ScS6 octahedra, an edgeedge with one ScS6 octahedra, edges with three equivalent GdS6 octahedra, edges with two equivalent GdS7 pentagonal bipyramids, and faces with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–72°. There are a spread of Gd–S bond distances ranging from 2.77–3.07 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent ScS6 octahedra, corners with four equivalent GdS7 pentagonal bipyramids, edges with two equivalent GdS6 octahedra, and edges with six equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.72 Å) and four longer (2.73 Å) Gd–S bond lengths. Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one GdS6 octahedra, corners with two equivalent ScS6 octahedra, corners with six equivalent GdS7 pentagonal bipyramids, edges with five equivalent ScS6 octahedra, and an edgeedge with one GdS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–50°. There are a spread of Sc–S bond distances ranging from 2.54–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Gd3+ and three equivalent Sc+2.50+ atoms to form distorted SGd2Sc3 trigonal bipyramids that share corners with five equivalent SGd3Sc tetrahedra, an edgeedge with one SGd3Sc tetrahedra, and edges with four equivalent SGd2Sc3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded to three Gd3+ and one Sc+2.50+ atom to form distorted SGd3Sc tetrahedra that share corners with three equivalent SGd3Sc tetrahedra, corners with five equivalent SGd2Sc3 trigonal bipyramids, and an edgeedge with one SGd2Sc3 trigonal bipyramid. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Sc+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3ScS6 by Materials Project

Gd3ScS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one ScS6 octahedra, edges with two equivalent ScS6 octahedra, and edges with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Gd–S bond distances ranging from 2.72–2.89 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.15 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–2.98 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share edges with two equivalent ScS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. There are two shorter (2.56 Å) and four longer (2.58 Å) Sc–S bond lengths. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with two equivalent GdS7 pentagonal bipyramids and edges with two equivalent ScS6 octahedra. There are two shorter (2.46 Å) and four longer (2.62 Å) Sc–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and one Sc3+ atom to form distorted SGd3Sc trigonal pyramids that share corners with two equivalent SGd4Sc square pyramids, corners with four SGd5 trigonal bipyramids, corners with three equivalent SGd3Sc trigonal pyramids, edges with two equivalent SGd3Sc2 trigonal bipyramids, and a faceface with one SGd5 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to five Gd3+ atoms to form distorted SGd5 trigonal bipyramids that share corners with four equivalent SGd4Sc square pyramids, corners with four equivalent SGd3Sc2 trigonal bipyramids, corners with two equivalent SGd3Sc trigonal pyramids, an edgeedge with one SGd4Sc square pyramid, edges with three SGd5 trigonal bipyramids, and a faceface with one SGd3Sc trigonal pyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the fifth S2- site, S2- is bonded to three Gd3+ and two equivalent Sc3+ atoms to form distorted SGd3Sc2 trigonal bipyramids that share corners with two equivalent SGd4Sc square pyramids, corners with six SGd5 trigonal bipyramids, corners with two equivalent SGd3Sc trigonal pyramids, an edgeedge with one SGd4Sc square pyramid, edges with four SGd5 trigonal bipyramids, and edges with two equivalent SGd3Sc trigonal pyramids. In the sixth S2- site, S2- is bonded to four Gd3+ and one Sc3+ atom to form distorted SGd4Sc square pyramids that share a cornercorner with one SGd4Sc square pyramid, corners with six SGd5 trigonal bipyramids, corners with two equivalent SGd3Sc trigonal pyramids, edges with two equivalent SGd4Sc square pyramids, and edges with two SGd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗