Materials Data on La2HfO5 by Materials Project
La2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.65 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Hf–O bond distances ranging from 2.04–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLa3Hf tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Hf4+ 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:
- 1290702
- Report Number(s):
- mp-757094
- Country of Publication:
- United States
- Language:
- English
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