Materials Data on LuCu(MoO4)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1731967· OSTI ID:1731967

LuCu(MoO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Lu–O bond distances ranging from 2.16–2.30 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mo–O bond distances ranging from 1.83–2.21 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Cu–O bond distances ranging from 2.10–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mo6+ and one Cu1+ 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: 1731967
• Report Number(s): mp-1211083
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Lu-Mo-O
LuCu(MoO4)2
crystal structure