Materials Data on Li7FeNi3(PO4)6 by Materials Project
Li7FeNi3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.05 Å) Fe–O bond lengths. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.14 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.06 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.05 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni+2.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Ni+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one P5+ 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:
- 1666715
- Report Number(s):
- mp-1177019
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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