DOI: 10.17188/1282674
title: Materials Data on Yb22Fe7S40 by Materials Project

description: Yb22Fe7S40 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent Yb+2.68+ sites. In the first Yb+2.68+ site, Yb+2.68+ 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 six YbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–S bond distances ranging from 2.68–2.87 Å. In the second Yb+2.68+ site, Yb+2.68+ 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 2.66–2.85 Å. In the third Yb+2.68+ site, Yb+2.68+ 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 three shorter (2.80 Å) and three longer (2.81 Å) Yb–S bond lengths. In the fourth Yb+2.68+ site, Yb+2.68+ 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 2.79–2.82 Å. In the fifth Yb+2.68+ site, Yb+2.68+ 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 2.65–2.85 Å. In the sixth Yb+2.68+ site, Yb+2.68+ 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 2.76–2.87 Å. In the seventh Yb+2.68+ site, Yb+2.68+ 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 2.76–2.87 Å. In the eighth Yb+2.68+ site, Yb+2.68+ 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 one shorter (2.79 Å) and five longer (2.80 Å) Yb–S bond lengths. In the ninth Yb+2.68+ site, Yb+2.68+ 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 2.79–2.81 Å. In the tenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three FeS4 tetrahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–S bond distances ranging from 2.66–2.91 Å. In the eleventh Yb+2.68+ site, Yb+2.68+ 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 2.76–2.90 Å. In the twelfth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–S bond distances ranging from 2.72–2.75 Å. In the thirteenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, a cornercorner with one FeS4 tetrahedra, and edges with eight YbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Yb–S bond distances ranging from 2.69–2.91 Å. In the fourteenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–S bond distances ranging from 2.72–2.80 Å. In the fifteenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra and edges with seven YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.88 Å. In the sixteenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–S bond distances ranging from 2.70–2.73 Å. In the seventeenth Yb+2.68+ site, Yb+2.68+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one FeS4 tetrahedra and edges with nine YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.70–2.87 Å. There are seven inequivalent Fe3+ sites. In the first 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 50–53°. There are one shorter (2.11 Å) and three longer (2.16 Å) Fe–S bond lengths. In the second 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 52–53°. There are two shorter (2.23 Å) and two longer (2.24 Å) Fe–S bond lengths. 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 53–54°. All Fe–S bond lengths are 2.25 Å. In the fourth 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 50–52°. There are three shorter (2.12 Å) and one longer (2.13 Å) Fe–S bond lengths. 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 52–53°. There are two shorter (2.21 Å) and two longer (2.22 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 twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.24 Å) and one longer (2.25 Å) Fe–S bond lengths. In the seventh 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 50–54°. There are a spread of Fe–S bond distances ranging from 2.18–2.25 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.68+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.68+ atoms. In the twenty-third S2- site, S2- is bonded to five Yb+2.68+ atoms to form edge-sharing SYb5 square pyramids. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.68+ and one Fe3+ atom. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.68+ atoms.