Materials Data on Y2VO5 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1745987· OSTI ID:1745987

Y2VO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.67 Å. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of V–O bond distances ranging from 1.80–1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one V4+ atom. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Y3+ and one V4+ 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: 1745987
• Report Number(s): mp-1201610
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-V-Y
Y2VO5
crystal structure