Materials Data on K3Cr11S18 by Materials Project

Abstract

K3Cr11S18 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 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.49 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.50 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.72 Å. There are eleven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.39–2.47 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.39–2.47 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.56 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.36–2.54 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.34–2.56 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.37–2.54 Å. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the tenth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.41 Å) and two longer (2.46 Å) Cr–S bond lengths. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third S2- site, S2- is bonded to three K1+ and three Cr3+ atoms to form distorted SK3Cr3 octahedra that share corners with two equivalent SCr5 trigonal bipyramids, edges with four SK3Cr3 octahedra, and an edgeedge with one SCr5 trigonal bipyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Cr3+ atoms. In the fifth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the ninth S2- site, S2- is bonded to three K1+ and three Cr3+ atoms to form distorted SK3Cr3 octahedra that share corners with two equivalent SCr5 trigonal bipyramids, edges with four SK3Cr3 octahedra, and an edgeedge with one SCr5 trigonal bipyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the fifteenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent SK3Cr3 octahedra, a cornercorner with one SCr5 trigonal bipyramid, an edgeedge with one SK3Cr3 octahedra, and edges with two equivalent SCr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Cr3+ atoms. In the seventeenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 trigonal bipyramids that share corners with two equivalent SK3Cr3 octahedra, a cornercorner with one SCr5 trigonal bipyramid, an edgeedge with one SK3Cr3 octahedra, and edges with two equivalent SCr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the eighteenth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids.