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DOE OSTI2020

Materials Data on GdS2 by Materials Project

GdS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Gd–S bond distances ranging from 2.85–2.94 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.75 Å. In the second S+1.50- site, S+1.50- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdS2 by Materials Project

GdS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Gd–S bond lengths are 3.24 Å. S+1.50- is bonded to six equivalent Gd3+ and six equivalent S+1.50- atoms to form a mixture of edge, face, and corner-sharing SGd6S6 cuboctahedra. All S–S bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(GdS2)2 by Materials Project

CaGd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.83 Å) and four longer (3.06 Å) Ca–S bond lengths. Gd3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.79–3.03 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗