Materials Data on Ga2Fe2S5 by Materials Project
Fe2Ga2S5 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe2Ga2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (2.43 Å) and three longer (2.52 Å) Fe–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–S bond distances ranging from 2.22–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.24–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted corner-sharing SGaFe3 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted corner-sharing SGaFe3 trigonal 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:
- 1277891
- Report Number(s):
- mp-616672
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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