Materials Data on TmCu(MoO4)2 by Materials Project
TmCu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Tm–O bond distances ranging from 2.19–2.34 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Mo–O bond distances ranging from 1.83–2.22 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 TmO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Cu–O bond distances ranging from 2.09–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, 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:
- 1687121
- Report Number(s):
- mp-1208120
- Country of Publication:
- United States
- Language:
- English
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