Title: Materials Data on Yb9(Fe3S10)2 by Materials Project

Abstract

Yb9(Fe3S10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Yb+2.44+ sites. In the first Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, a cornercorner with one FeS5 square pyramid, edges with two equivalent FeS6 octahedra, and edges with three YbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Yb–S bond distances ranging from 2.72–2.85 Å. In the second Yb+2.44+ site, Yb+2.44+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.63–3.02 Å. In the third Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with three YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.77–3.10 Å. In the fourth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharingmore » octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.63–3.00 Å. In the fifth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.95 Å. In the sixth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with five YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.87 Å. In the seventh Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.91 Å. In the eighth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.64–2.99 Å. In the ninth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.91 Å. In the tenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.89 Å. In the eleventh Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.90 Å. In the twelfth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with three YbS6 octahedra, an edgeedge with one FeS5 square pyramid, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of Yb–S bond distances ranging from 2.70–2.99 Å. In the thirteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.91 Å. In the fourteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.91 Å. In the fifteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.95 Å. In the sixteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, edges with five YbS6 octahedra, and an edgeedge with one FeS5 square pyramid. There are a spread of Yb–S bond distances ranging from 2.75–2.88 Å. In the seventeenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, a cornercorner with one FeS5 square pyramid, a cornercorner with one FeS4 tetrahedra, edges with two YbS6 octahedra, edges with two FeS6 octahedra, and an edgeedge with one FeS5 square pyramid. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Yb–S bond distances ranging from 2.73–2.85 Å. In the eighteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and an edgeedge with one FeS5 square pyramid. There are a spread of Yb–S bond distances ranging from 2.77–3.04 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS5 square pyramid and edges with six YbS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.36–2.47 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with five YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.75 Å. In the fourth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with seven YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Fe–S bond distances ranging from 2.18–2.27 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with eight YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.79 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with eight YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.78 Å. In the seventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with nine YbS6 octahedra, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Fe–S bond distances ranging from 2.17–2.31 Å. In the eighth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with nine YbS6 octahedra, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Fe–S bond distances ranging from 2.17–2.32 Å. In the ninth Fe3+ site, Fe3+ is bonded to five S2- atoms to form distorted FeS5 square pyramids that share a cornercorner with one FeS6 octahedra, corners with two YbS6 octahedra, a cornercorner with one FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 66–81°. There are a spread of Fe–S bond distances ranging from 2.25–2.56 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with seven YbS6 octahedra, an edgeedge with one FeS5 square pyramid, and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.73 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with eight YbS6 octahedra, a cornercorner with one FeS5 square pyramid, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Fe–S bond distances ranging from 2.18–2.40 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.26–2.42 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the ninth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.44+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb+2.44+ and two Fe3+ atoms. In the thirteenth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the fourteenth S2- site, S2- is bonded to four Yb+2.44+ and one Fe3+ atom to form distorted edge-sharing SYb4Fe square pyramids. In the fifteenth S2- site, S2- is bonded to three Yb+2.44+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb3Fe2 square pyramid and an edgeedge with one SYb4Fe square pyramid. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the seventeenth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.44+ atoms. In the twentieth S2- site, S2- is bonded to three Yb+2.44+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb3Fe2 square pyramid, edges with two equivalent SYb4Fe square pyramids, and a faceface with one SYb3F« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-686587

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Yb9(Fe3S10)2; Fe-S-Yb

OSTI Identifier:

1284357

DOI:

https://doi.org/10.17188/1284357