Materials Data on Cr3GaS6 by Materials Project

Abstract

Cr3GaS6 is beta indium sulfide-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.45 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.49 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four GaS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.34–2.47 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.41 Å) Cr–S bond lengths. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.32 Å) and three longer (2.50 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.36 Å) and three longer (2.47 Å) Cr–S bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.33 Å) and one longer (2.34 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 twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.30 Å) and three longer (2.35 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (2.32 Å) and one longer (2.37 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.31 Å) and three longer (2.34 Å) Ga–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the third S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fifth S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the sixth S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the eighth S2- site, S2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ga3+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr3+ atoms.