Materials Data on In4Bi3S10 by Materials Project

Abstract

Bi3In4S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent In+2.75+ sites. In the first In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, edges with four InS6 octahedra, and edges with two BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–S bond distances ranging from 2.54–2.75 Å. In the second In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. There are a spread of In–S bond distances ranging from 2.60–2.85 Å. In the third In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of In–S bond distances ranging from 2.60–2.81 Å. In the fourth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.56–2.75 Å. In the fifth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.58–2.72 Å. In the sixth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of In–S bond distances ranging from 2.60–2.82 Å. In the seventh In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.75 Å. In the eighth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of In–S bond distances ranging from 2.61–2.85 Å. In the ninth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two BiS7 pentagonal bipyramids, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.69 Å. In the tenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, edges with four InS6 octahedra, and edges with two BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.55–2.74 Å. In the eleventh In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. In the twelfth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two BiS7 pentagonal bipyramids, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.68 Å. In the thirteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.61–2.69 Å. In the fourteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.69 Å. In the fifteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with four InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–S bond distances ranging from 2.55–2.75 Å. In the sixteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with four InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.55–2.74 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.30 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.40 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.28 Å. In the sixth Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with six InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Bi–S bond distances ranging from 2.71–3.27 Å. In the seventh Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with six InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Bi–S bond distances ranging from 2.71–3.27 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.27 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.42 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.30 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.38 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–3.32 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventeenth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the eighteenth S2- site, S2- is bonded to four In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn4Bi2 octahedra. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.75+ atoms. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the twenty-sixth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the twenty-seventh S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the twenty-ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-first S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-third S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the thirty-fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-seventh S2- site, S2- is bonded to four In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn4Bi2 octahedra. In the thirty-eighth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the thirty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the fortieth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms.