Materials Data on InGaS3 by Materials Project

Abstract

InGaS3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one InGaS3 sheet oriented in the (0, 0, 1) direction. there are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.73 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.54–2.74 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS4 tetrahedra, corners with three GaS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.75 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with three equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the fifth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with three equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Ga–S bond distances ranging from 2.23–2.52 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Ga–S bond distances ranging from 2.23–2.52 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.48 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.49 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra and corners with six InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (2.28 Å) and three longer (2.33 Å) Ga–S bond lengths. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fourth S2- site, S2- is bonded to three In3+ and one Ga3+ atom to form distorted corner-sharing SIn3Ga tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded to three In3+ and one Ga3+ atom to form distorted corner-sharing SIn3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two In3+ and one Ga3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourteenth S2- site, S2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.