Materials Data on Yb2FeS4 by Materials Project
FeYb2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ 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 2–6°. There are a spread of Yb–S bond distances ranging from 2.75–2.81 Å. In the second Yb+2.50+ site, Yb+2.50+ 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 1–3°. There are a spread of Yb–S bond distances ranging from 2.76–2.82 Å. In the third Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form edge-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.76 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 three equivalent YbS6 octahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Yb–S bond distances ranging from 2.68–2.85 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 three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.69–2.81 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 six FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.82 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 FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.81 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 three equivalent FeS6 octahedra, corners with four FeS4 tetrahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Yb–S bond distances ranging from 2.83–2.99 Å. 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, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.81 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 four FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–2.83 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, edges with two equivalent FeS6 octahedra, and edges with five YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.73–2.82 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 four FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–2.83 Å. In the thirteenth 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 two equivalent FeS4 tetrahedra, and edges with seven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.70–2.97 Å. In the fourteenth 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 two equivalent FeS4 tetrahedra, and edges with seven YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Yb–S bond distances ranging from 2.69–2.84 Å. In the fifteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.81 Å. In the sixteenth Yb+2.50+ site, Yb+2.50+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS4 tetrahedra and edges with eight YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.71–2.82 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with nine YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–S bond distances ranging from 2.14–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with nine YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.26 Å. In the third 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 FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–S bond distances ranging from 2.19–2.31 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with six YbS6 octahedra and faces with two FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.41–2.46 Å. In the fifth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eleven YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Fe–S bond distances ranging from 2.17–2.31 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent YbS6 octahedra, edges with six YbS6 octahedra, and faces with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–S bond distances ranging from 2.43–2.61 Å. 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 48–59°. There are a spread of Fe–S bond distances ranging from 2.16–2.26 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.99 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.50+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the thirteenth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. 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 two Yb+2.50+ and two Fe3+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Yb+2.50+ and two Fe3+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb+2.50+ and two Fe3+ atoms. In the eighteenth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. 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 two Yb+2.50+ and two Fe3+ atoms. In the twenty-first S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Yb+2.50+ atoms. 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 to three Yb+2.50+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SYb3Fe2 square pyramids. In the twenty-fifth S2- site, S2- is bonded to five Yb+2.50+ atoms to form edge-sharing SYb5 square pyramids. In the twenty-sixth S2- site, S2- is bonded to three Yb+2.50+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb5 square pyramid and edges with three SYb3Fe2 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.50+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.50+ and one Fe3+ atom. In the thirty-second S2- site, S2- is bonded to five Yb+2.50+ atoms to form SYb5 square pyramids that share corners with three SYb3Fe2 square pyramids and edges with two equivalent SYb5 square pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1268346
- Report Number(s):
- mp-676750
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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