Materials Data on Li3HfO3 by Materials Project
Li3HfO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the second Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Hf is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Li and two equivalent Hf atoms. In the second O site, O is bonded to four Li and one Hf atom to form a mixture of edge and corner-sharing OLi4Hf trigonal bipyramids.
- 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:
- 1290892
- Report Number(s):
- mp-757794
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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