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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K(V5S8)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3VS4 by Materials Project

K3VS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.50 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.80 Å. V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one V5+ atom. In the second S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(VS2)5 by Materials Project

K3(VS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.08–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) K–S bond lengths. There are five inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.36–2.46 Å. In the second V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.37–2.45 Å. In the third V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.52 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.51 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square pyramidal geometry to two K1+ and three V+3.40+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(V5S8)3 by Materials Project

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.

36 MATERIALS SCIENCE↗