Materials Data on Cs7(FeS2)4 by Materials Project
Cs7(FeS2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.95 Å. In the fourth Cs1+ site, Cs1+ is bonded to four S2- atoms to form distorted CsS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra, corners with four FeS4 tetrahedra, and an edgeedge with one CsS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.48–3.57 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra and edges with three FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.40 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra and edges with three FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.24–2.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Cs1+ and three Fe+2.25+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+ and three Fe+2.25+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.25+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.25+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1723524
- Report Number(s):
- mp-1195066
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Na3(FeS2)2 by Materials Project
Materials Data on Cs3(FeS2)2 by Materials Project
Materials Data on K7(FeS2)5 by Materials Project
Dataset
·
Fri May 01 00:00:00 EDT 2020
·
OSTI ID:1262504
Materials Data on Cs3(FeS2)2 by Materials Project
Dataset
·
Wed Apr 29 00:00:00 EDT 2020
·
OSTI ID:1281493
Materials Data on K7(FeS2)5 by Materials Project
Dataset
·
Thu Apr 30 00:00:00 EDT 2020
·
OSTI ID:1753926