Materials Data on In6Sn8S19 by Materials Project

Abstract

In6Sn8S19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent SnS6 octahedra, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of In–S bond distances ranging from 2.64–2.74 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with three InS6 octahedra, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. There are a spread of In–S bond distances ranging from 2.63–2.77 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.59–2.84 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.86 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with four SnS6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of In–S bond distances ranging from 2.60–2.69 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–S bond distances ranging from 2.61–2.71 Å. There are eight inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–2.76 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.78–3.07 Å. In the third Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.73 Å) and two longer (2.74 Å) Sn–S bond lengths. In the fourth Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.21 Å. In the fifth Sn+2.50+ site, Sn+2.50+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent InS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with four InS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Sn–S bond distances ranging from 2.53–2.68 Å. In the sixth Sn+2.50+ site, Sn+2.50+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the seventh Sn+2.50+ site, Sn+2.50+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.24 Å. In the eighth Sn+2.50+ site, Sn+2.50+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.78–3.25 Å. There are nineteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Sn+2.50+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one In3+ and two equivalent Sn+2.50+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Sn+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Sn+2.50+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two In3+ and two equivalent Sn+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Sn+2.50+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sn+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the eleventh S2- site, S2- is bonded to two equivalent In3+ and three Sn+2.50+ atoms to form distorted edge-sharing SIn2Sn3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+2.50+ atoms. In the thirteenth S2- site, S2- is bonded to two equivalent In3+ and two Sn+2.50+ atoms to form distorted SIn2Sn2 trigonal pyramids that share corners with two equivalent SIn6 octahedra, corners with two equivalent SIn2Sn2 trigonal pyramids, and an edgeedge with one SIn6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. In the fourteenth S2- site, S2- is bonded to two equivalent In3+ and two Sn+2.50+ atoms to form distorted SIn2Sn2 trigonal pyramids that share corners with two equivalent SIn6 octahedra, corners with two equivalent SIn2Sn2 trigonal pyramids, and an edgeedge with one SIn6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the seventeenth S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share corners with four SIn2Sn2 trigonal pyramids, edges with two equivalent SIn6 octahedra, and edges with two SIn2Sn2 trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one In3+ and four Sn+2.50+ atoms.