Materials Data on K(V5S8)2 by Materials Project

Abstract

K(V5S8)2 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.32 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.32 Å. There are twelve inequivalent V+3.10+ sites. In the first V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–S bond distances ranging from 2.27–2.54 Å. In the second V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. In the third V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–S bond distances ranging from 2.27–2.53 Å. In the fourth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. In the fifth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–S bond distances ranging from 2.25–2.61 Å. In the sixth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–S bond distances ranging from 2.27–2.61 Å. In the seventh V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–S bond distances ranging from 2.25–2.61 Å. In the eighth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–S bond distances ranging from 2.27–2.61 Å. In the ninth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–S bond distances ranging from 2.31–2.45 Å. In the tenth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–S bond distances ranging from 2.31–2.45 Å. In the eleventh V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–S bond distances ranging from 2.31–2.46 Å. In the twelfth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–S bond distances ranging from 2.31–2.45 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and four V+3.10+ atoms. In the second S2- site, S2- is bonded to four V+3.10+ atoms to form distorted edge-sharing SV4 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.10+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.10+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.10+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.10+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.10+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and four V+3.10+ atoms. In the sixteenth S2- site, S2- is bonded to four V+3.10+ atoms to form distorted edge-sharing SV4 trigonal pyramids.