Materials Data on FeSeCl7 by Materials Project
FeSeCl7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeSeCl7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three SeCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–Cl bond distances ranging from 2.16–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three SeCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–Cl bond distances ranging from 2.17–2.23 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Se–Cl bond distances ranging from 2.18–2.97 Å. In the second Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Se–Cl bond distances ranging from 2.18–2.95 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom.
- 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:
- 1202307
- Report Number(s):
- mp-28189
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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