Materials Data on VNi3AsO8 by Materials Project

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

DOI:https://doi.org/10.17188/1675490· OSTI ID:1675490

VNi3AsO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–O bond distances ranging from 1.73–1.83 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four equivalent AsO4 tetrahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (2.04 Å) and four longer (2.10 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (2.07 Å) and four longer (2.10 Å) Ni–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is three shorter (1.72 Å) and one longer (1.79 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Ni2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Ni2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ 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: 1675490
• Report Number(s): mp-1216333
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ni-O-V
VNi3AsO8
crystal structure