Materials Data on Fe2Co(AsO7)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1713599· OSTI ID:1713599

Fe2Co(AsO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.83–2.15 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There is two shorter (1.87 Å) and four longer (1.91 Å) Co–O bond length. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Co and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Co 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 bent 120 degrees geometry to two equivalent Fe atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Co and one O 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: 1713599
• Report Number(s): mp-1197332
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Co-Fe-O
Fe2Co(AsO7)2
crystal structure