Materials Data on LiCuPO4F by Materials Project
LiCuPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share corners with two equivalent CuO4F2 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent CuO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. The Li–F bond length is 1.86 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO4F square pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (1.98 Å) and two longer (2.04 Å) Cu–O bond lengths. Both Cu–F bond lengths are 1.92 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra, corners with four equivalent LiO4F square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.90 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–F bond lengths are 2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO4F2 octahedra, corners with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4F square pyramid. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms.
- 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:
- 1200604
- Report Number(s):
- mp-25405
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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