Materials Data on K(V5S8)3 by Materials Project

Abstract

K(V5S8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 2.86–3.11 Å. There are eight inequivalent V+3.13+ sites. In the first V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with two equivalent VS5 square pyramids, and faces with two equivalent VS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–S bond distances ranging from 2.35–2.47 Å. In the second V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, corners with two equivalent VS5 square pyramids, edges with three VS7 pentagonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–S bond distances ranging from 2.37–2.62 Å. In the third V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one VS5 square pyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS7 pentagonal bipyramid, and a faceface with one VS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–S bond distances ranging from 2.31–2.46 Å. In the fourth V+3.13+ site, V+3.13+ is bonded to seven S2- atoms to form distorted VS7 pentagonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS5 square pyramid, edges with two VS7 pentagonal bipyramids, edges with two equivalent VS6 pentagonal pyramids, an edgeedge with one VS5 square pyramid, and a faceface with one VS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–S bond distances ranging from 2.39–2.54 Å. In the fifth V+3.13+ site, V+3.13+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share corners with two VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, corners with two equivalent VS6 pentagonal pyramids, and edges with two VS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of V–S bond distances ranging from 2.12–2.55 Å. In the sixth V+3.13+ site, V+3.13+ is bonded to seven S2- atoms to form VS7 pentagonal bipyramids that share a cornercorner with one VS6 pentagonal pyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS7 pentagonal bipyramid, an edgeedge with one VS6 pentagonal pyramid, an edgeedge with one VS5 square pyramid, a faceface with one VS6 octahedra, and a faceface with one VS7 pentagonal bipyramid. There are a spread of V–S bond distances ranging from 2.39–2.54 Å. In the seventh V+3.13+ site, V+3.13+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.25–2.70 Å. In the eighth V+3.13+ site, V+3.13+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.30–2.79 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.13+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four V+3.13+ atoms. In the fourth S2- site, S2- is bonded in a distorted linear geometry to two V+3.13+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.13+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.13+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+3.13+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three V+3.13+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four V+3.13+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms.