Materials Data on K4BaTi6S20O by Materials Project

Abstract

K4BaTi6S20O crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve S+1.40- atoms to form distorted KS12 cuboctahedra that share corners with four TiS6O pentagonal bipyramids, edges with four KS12 cuboctahedra, edges with two equivalent TiS6O pentagonal bipyramids, faces with two equivalent KS12 cuboctahedra, faces with two equivalent BaS12 cuboctahedra, and faces with four TiS6O pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.30–3.73 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve S+1.40- atoms. There are a spread of K–S bond distances ranging from 3.27–3.74 Å. In the third K1+ site, K1+ is bonded to twelve S+1.40- atoms to form distorted KS12 cuboctahedra that share corners with four equivalent TiS6O pentagonal bipyramids, edges with three equivalent KS12 cuboctahedra, edges with two equivalent TiS6O pentagonal bipyramids, faces with two equivalent KS12 cuboctahedra, faces with two equivalent BaS12 cuboctahedra, and faces with four TiS6O pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.29–3.75 Å. In the fourth K1+ site, K1+ is bonded to twelve S+1.40- atoms to form KS12 cuboctahedra that share corners with six TiS6O pentagonal bipyramids, an edgeedge with one KS12 cuboctahedra, edges with two equivalent BaS12 cuboctahedra, faces with four KS12 cuboctahedra, and faces with six TiS6O pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.32–3.56 Å. Ba2+ is bonded to twelve S+1.40- atoms to form BaS12 cuboctahedra that share corners with six TiS6O pentagonal bipyramids, edges with two equivalent KS12 cuboctahedra, faces with four KS12 cuboctahedra, and faces with six TiS6O pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.33–3.55 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S+1.40- and one O2- atom to form distorted TiS6O pentagonal bipyramids that share a cornercorner with one BaS12 cuboctahedra, corners with three KS12 cuboctahedra, a cornercorner with one TiS6O pentagonal bipyramid, an edgeedge with one KS12 cuboctahedra, a faceface with one BaS12 cuboctahedra, faces with two KS12 cuboctahedra, and faces with four TiS6O pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.37–2.56 Å. The Ti–O bond length is 2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six S+1.40- and one O2- atom to form distorted TiS6O pentagonal bipyramids that share a cornercorner with one BaS12 cuboctahedra, corners with two KS12 cuboctahedra, a cornercorner with one TiS6O pentagonal bipyramid, an edgeedge with one KS12 cuboctahedra, a faceface with one BaS12 cuboctahedra, faces with two KS12 cuboctahedra, and faces with four TiS6O pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. The Ti–O bond length is 2.29 Å. In the third Ti4+ site, Ti4+ is bonded to six S+1.40- and one O2- atom to form distorted TiS6O pentagonal bipyramids that share a cornercorner with one BaS12 cuboctahedra, corners with two KS12 cuboctahedra, a cornercorner with one TiS6O pentagonal bipyramid, a faceface with one BaS12 cuboctahedra, faces with three KS12 cuboctahedra, and faces with four TiS6O pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.37–2.60 Å. The Ti–O bond length is 2.31 Å. There are ten inequivalent S+1.40- sites. In the first S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, one Ti4+, and one S+1.40- atom. The S–S bond length is 2.07 Å. In the second S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to three K1+, one Ti4+, and one S+1.40- atom. The S–S bond length is 2.07 Å. In the third S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, one Ti4+, and one S+1.40- atom. In the fourth S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to three K1+, one Ti4+, and one S+1.40- atom. The S–S bond length is 2.07 Å. In the fifth S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to two K1+, one Ba2+, one Ti4+, and one S+1.40- atom. In the sixth S+1.40- site, S+1.40- is bonded in a 3-coordinate geometry to two K1+, one Ba2+, and three Ti4+ atoms. In the seventh S+1.40- site, S+1.40- is bonded in a 3-coordinate geometry to two K1+, one Ba2+, and three Ti4+ atoms. In the eighth S+1.40- site, S+1.40- is bonded in a 4-coordinate geometry to two K1+, one Ba2+, and three Ti4+ atoms. In the ninth S+1.40- site, S+1.40- is bonded in a 4-coordinate geometry to three K1+ and three Ti4+ atoms. In the tenth S+1.40- site, S+1.40- is bonded in a 1-coordinate geometry to three K1+, one Ti4+, and one S+1.40- atom. O2- is bonded in an octahedral geometry to six Ti4+ atoms.