Materials Data on Tm2TiO5 by Materials Project
Tm2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent TmO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent TmO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Tm–O bond distances ranging from 2.16–2.35 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TmO6 pentagonal pyramids, and edges with six equivalent TmO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Ti4+ atom to form distorted OTm3Ti trigonal pyramids that share a cornercorner with one OTm2Ti2 tetrahedra, corners with three equivalent OTm3Ti trigonal pyramids, edges with two equivalent OTm2Ti2 tetrahedra, and edges with two equivalent OTm3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with two equivalent OTm2Ti2 tetrahedra, corners with two equivalent OTm3Ti trigonal pyramids, and edges with four equivalent OTm3Ti trigonal pyramids.
- 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:
- 1289288
- Report Number(s):
- mp-754192
- Country of Publication:
- United States
- Language:
- English
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