Materials Data on Co2AsO5 by Materials Project

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

DOI:https://doi.org/10.17188/1699513· OSTI ID:1699513

Co2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.28 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent CoO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with four equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–68°. There is three shorter (1.72 Å) and one longer (1.76 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.50+ 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: 1699513
• Report Number(s): mp-1203275
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Co-O
Co2AsO5
crystal structure