Materials Data on LiFePCO7 by Materials Project
LiFeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of Li–O bond distances ranging from 2.02–2.09 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.29 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the third O site, O is bonded in a water-like geometry to one Fe and one C atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P 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:
- 1306042
- Report Number(s):
- mp-779101
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on LiFePCO7 by Materials Project
Materials Data on LiFePCO7 by Materials Project