Materials Data on Fe2AsSO9 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1696633· OSTI ID:1696633

Fe2AsSO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 AsO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.82–2.09 Å. In the second Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.83–2.09 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO5 trigonal bipyramids. There is two shorter (1.70 Å) and two longer (1.72 Å) As–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As 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 bent 150 degrees geometry to one Fe and one As atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms.

• 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: 1696633
• Report Number(s): mp-1224760
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Fe-O-S
Fe2AsSO9
crystal structure