Materials Data on LiDy(WO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1728394· OSTI ID:1728394

LiDy(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.15 Å) Li–O bond lengths. Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Dy–O bond distances ranging from 2.24–2.37 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent DyO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of W–O bond distances ranging from 1.82–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Dy3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent W6+ 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: 1728394
• Report Number(s): mp-1192153
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-Li-O-W
LiDy(WO4)2
crystal structure