Materials Data on Sb11S18 by Materials Project

Abstract

Sb11S18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Sb+3.27+ sites. In the first Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with six SbS6 octahedra, edges with three SbS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–87°. There are a spread of Sb–S bond distances ranging from 2.49–3.01 Å. In the second Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with three SbS6 octahedra, corners with four SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Sb–S bond distances ranging from 2.47–3.18 Å. In the third Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sb–S bond distances ranging from 2.47–2.87 Å. In the fourth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 71–72°. There are a spread of Sb–S bond distances ranging from 2.52–2.78 Å. In the fifth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with eight SbS6 octahedra, edges with two SbS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–88°. There are a spread of Sb–S bond distances ranging from 2.48–2.96 Å. In the sixth Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four SbS5 square pyramids, edges with six SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Sb–S bond distances ranging from 2.59–3.20 Å. In the seventh Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Sb–S bond distances ranging from 2.49–3.13 Å. In the eighth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sb–S bond distances ranging from 2.47–2.83 Å. In the ninth Sb+3.27+ site, Sb+3.27+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two SbS6 octahedra and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Sb–S bond distances ranging from 2.46–2.85 Å. In the tenth Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share a cornercorner with one SbS6 octahedra, corners with four SbS5 square pyramids, edges with two SbS6 octahedra, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Sb–S bond distances ranging from 2.50–3.15 Å. In the eleventh Sb+3.27+ site, Sb+3.27+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four SbS5 square pyramids, edges with six SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Sb–S bond distances ranging from 2.62–2.97 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sb+3.27+ atoms to form distorted edge-sharing SSb6 octahedra. In the second S2- site, S2- is bonded in a water-like geometry to two Sb+3.27+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the sixth S2- site, S2- is bonded to five Sb+3.27+ atoms to form distorted edge-sharing SSb5 square pyramids. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sb+3.27+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the ninth S2- site, S2- is bonded in an L-shaped geometry to two Sb+3.27+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sb+3.27+ atoms. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb+3.27+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb+3.27+ atoms.