Materials Data on Yb2FeS4 by Materials Project

FeYb2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with six FeS4 tetrahedra, and edges with five YbS6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Yb–S bond distances ranging from 2.82–2.86 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.71–2.89 Å. In the third Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent FeS4 tetrahedra, and edges with five YbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Yb–S bond distances ranging from 2.64–2.81 Å. In the fourth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with five FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.79–2.92 Å. In the fifth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.80–3.00 Å. In the sixth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with five FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.78–2.82 Å. In the seventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Yb–S bond distances ranging from 2.62–2.86 Å. In the eighth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are two shorter (2.81 Å) and four longer (2.82 Å) Yb–S bond lengths. In the ninth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.78–2.84 Å. In the tenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with five FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.79–2.84 Å. In the eleventh Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.77–2.85 Å. In the twelfth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.76–2.85 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with ten YbS6 octahedra and a faceface with one YbS6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–S bond distances ranging from 2.19–2.37 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eleven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Fe–S bond distances ranging from 2.20–2.28 Å. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.27 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.28–2.84 Å. In the fifth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.26 Å) and two longer (2.27 Å) Fe–S bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eleven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are one shorter (2.15 Å) and three longer (2.24 Å) Fe–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded to four Yb+2.50+ and one Fe3+ atom to form distorted corner-sharing SYb4Fe square pyramids. In the fifth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form distorted edge-sharing SYb3Fe2 square pyramids. In the sixth S2- site, S2- is bonded to four Yb+2.50+ and one Fe3+ atom to form SYb4Fe square pyramids that share corners with five SYb4Fe square pyramids and an edgeedge with one SYb3Fe2 square pyramid. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.50+ and one Fe3+ atom. In the eighth S2- site, S2- is bonded in a T-shaped geometry to three Yb+2.50+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the eleventh S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share corners with two equivalent SYb4Fe square pyramids and edges with two equivalent SYb3Fe2 square pyramids. In the twelfth S2- site, S2- is bonded in a square co-planar geometry to three Yb+2.50+ and one Fe3+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom.