Materials Data on Fe3(AsO4)4 by Materials Project
Fe3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Fe3(AsO4)4 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with five AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with four equivalent FeO5 trigonal bipyramids, and edges with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent FeO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one As atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As 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:
- 1321991
- Report Number(s):
- mvc-6284
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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