DOI: 10.17188/1284132
title: Materials Data on Sc22Fe7S40 by Materials Project

description: Sc22Fe7S40 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sc–S bond distances ranging from 2.36–2.69 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three FeS4 tetrahedra and edges with six ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.34–2.94 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one Fe2+ and six S2- atoms. The Sc–Fe bond length is 2.56 Å. There are a spread of Sc–S bond distances ranging from 2.32–2.96 Å. In the fourth Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share corners with three FeS4 tetrahedra and edges with six ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.24–2.92 Å. In the fifth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent FeScS4 tetrahedra and edges with six ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.32–2.87 Å. In the sixth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three FeScS4 tetrahedra and edges with six ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.31–2.88 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sc–S bond distances ranging from 2.21–2.89 Å. In the eighth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three FeS4 tetrahedra and edges with six ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.28–2.93 Å. In the ninth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three FeScS4 tetrahedra and edges with six ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.25–2.89 Å. In the tenth Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share corners with three equivalent FeS4 tetrahedra and edges with five ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.35–3.00 Å. In the eleventh Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share an edgeedge with one FeS6 octahedra and edges with five ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.27–2.94 Å. In the twelfth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share edges with two equivalent FeS6 octahedra and edges with four ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.33–2.96 Å. In the thirteenth Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share a cornercorner with one FeS4 tetrahedra and edges with five ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.14–2.87 Å. In the fourteenth Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share corners with three FeScS4 tetrahedra and edges with six ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.31–3.00 Å. In the fifteenth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share an edgeedge with one FeS6 octahedra and edges with five ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.30–2.83 Å. In the sixteenth Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share edges with two FeS6 octahedra and edges with four ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.28–2.95 Å. In the seventeenth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sc–S bond distances ranging from 2.33–2.94 Å. In the eighteenth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with two equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.37–3.02 Å. In the nineteenth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one Fe2+ and six S2- atoms. The Sc–Fe bond length is 2.55 Å. There are a spread of Sc–S bond distances ranging from 2.34–2.91 Å. In the twentieth Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share a cornercorner with one FeS4 tetrahedra and edges with five ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.21–2.94 Å. In the twenty-first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share edges with two FeS6 octahedra and edges with four ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.30–2.87 Å. In the twenty-second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with four ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.34–2.84 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one Sc3+ and four S2- atoms to form distorted FeScS4 tetrahedra that share corners with twelve ScS6 octahedra, a cornercorner with one SSc4Fe square pyramid, and a cornercorner with one SSc4Fe trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Fe–S bond distances ranging from 2.12–2.48 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with eleven ScS6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Fe–S bond distances ranging from 2.10–2.55 Å. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with six ScS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.11–2.82 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to one Sc3+ and four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.08–2.43 Å. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with two equivalent FeS4 tetrahedra and edges with five ScS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.93 Å. In the sixth Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.09–2.47 Å. In the seventh Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS6 octahedra and corners with eight ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Fe–S bond distances ranging from 2.07–2.53 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the sixth S2- site, S2- is bonded to three Sc3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SSc3Fe tetrahedra. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Sc3+ and one Fe2+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the tenth S2- site, S2- is bonded to four Sc3+ and one Fe2+ atom to form distorted SSc4Fe square pyramids that share a cornercorner with one FeScS4 tetrahedra, a cornercorner with one SSc3Fe tetrahedra, an edgeedge with one SSc3Fe tetrahedra, and edges with two equivalent SSc4Fe trigonal bipyramids. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the twelfth S2- site, S2- is bonded to four Sc3+ and one Fe2+ atom to form distorted SSc4Fe trigonal bipyramids that share a cornercorner with one FeScS4 tetrahedra, a cornercorner with one SSc3Fe tetrahedra, edges with two equivalent SSc4Fe square pyramids, and an edgeedge with one SSc3Fe tetrahedra. In the thirteenth S2- site, S2- is bonded in a T-shaped geometry to three Sc3+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sc3+ and one Fe2+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sc3+ and one Fe2+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the seventeenth S2- site, S2- is bonded to four Sc3+ and one Fe2+ atom to form distorted edge-sharing SSc4Fe square pyramids. In the eighteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Sc3+ atoms. In the nineteenth S2- site, S2- is bonded to four Sc3+ and one Fe2+ atom to form distorted edge-sharing SSc4Fe trigonal bipyramids. In the twentieth S2- site, S2- is bonded in an L-shaped geometry to two Sc3+ atoms. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sc3+ and one Fe2+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sc3+ and one Fe2+ atom. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Sc3+ and one Fe2+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Sc3+ and one Fe2+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sc3+ and one Fe2+ atom. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Sc3+ and one Fe2+ atom. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Sc3+ and one Fe2+ atom. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to two Sc3+ and two Fe2+ atoms. In the thirty-first S2- site, S2- is bonded in a 5-coordinate geometry to three Sc3+ and two Fe2+ atoms. In the thirty-second S2- site, S2- is bonded in a T-shaped geometry to two Sc3+ and one Fe2+ atom. In the thirty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sc3+ and one Fe2+ atom. In the thirty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Sc3+ and two Fe2+ atoms. In the thirty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sc3+ and one Fe2+ atom. In the thirty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Sc3+ and one Fe2+ atom. In the thirty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Sc3+ and two Fe2+ atoms. In the thirty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Sc3+ and two Fe2+ atoms. In the thirty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Sc3+ and two Fe2+ atoms. In the fortieth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Sc3+ and one Fe2+ atom.