Materials Data on V20Ga(GeS10)4 by Materials Project

Abstract

V20Ga(GeS10)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent V+3.05+ sites. In the first V+3.05+ site, V+3.05+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, edges with four VS6 octahedra, and edges with two equivalent VS6 pentagonal pyramids. There are a spread of V–S bond distances ranging from 2.27–2.59 Å. In the second V+3.05+ site, V+3.05+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.62 Å. In the third V+3.05+ site, V+3.05+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, edges with five VS6 octahedra, and an edgeedge with one VS6 pentagonal pyramid. There are a spread of V–S bond distances ranging from 2.29–2.55 Å. In the fourth V+3.05+ site, V+3.05+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GeS4 tetrahedra, edges with five VS6 octahedra, and an edgeedge with one VS6 pentagonal pyramid. There are a spread of V–S bond distances ranging from 2.27–2.57 Å. In the fifth V+3.05+ site, V+3.05+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GeS4 tetrahedra, edges with four VS6 octahedra, and edges with two equivalent VS6 pentagonal pyramids. There are a spread of V–S bond distances ranging from 2.27–2.58 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with eight VS6 octahedra and corners with four equivalent VS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–67°. All Ga–S bond lengths are 2.31 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with ten VS6 octahedra and corners with two equivalent VS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.28 Å) and two longer (2.29 Å) Ge–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.05+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the second S2- site, S2- is bonded to three V+3.05+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three equivalent SV3Ga tetrahedra and edges with three SV3Ge tetrahedra. In the third S2- site, S2- is bonded to three V+3.05+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent V+3.05+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the fifth S2- site, S2- is bonded to three V+3.05+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.05+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.05+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.05+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.05+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.05+ atoms.