Materials Data on Lu2TiO5 by Materials Project
Lu2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Lu–O bond distances ranging from 2.23–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.28 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight LuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with three OLu3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLu3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Lu3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLu3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1300318
- Report Number(s):
- mp-771126
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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