Materials Data on FeH4(SO5)2 by Materials Project
FeH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one FeH4(SO5)2 ribbon oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one H and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two H atoms.
- 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:
- 1301270
- Report Number(s):
- mp-772432
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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