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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InGaS3 by Materials Project

InGaS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two InGaS3 sheets oriented in the (0, 1, 0) direction. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–S bond distances ranging from 2.58–2.71 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Ga–S bond distances ranging from 2.26–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent In3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGaS3 by Materials Project

In(GaS2)2InS2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one In(GaS2)2 sheet oriented in the (0, 0, 1) direction and one InS2 sheet oriented in the (0, 0, 1) direction. In the In(GaS2)2 sheet, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.55 Å) and three longer (2.83 Å) In–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.48 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.21 Å) and three longer (2.44 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ga3+ atoms to form corner-sharing SGa4 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent In3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the InS2 sheet, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.56 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one In3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗