Materials Data on FeAsO4 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1194408· OSTI ID:1194408

FeAsO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ 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: 1194408
• Report Number(s): mp-19398
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Fe-O
FeAsO4
crystal structure