Materials Data on K3Li2Nb6(PO8)3 by Materials Project
K3Li2Nb6(PO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.27 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.46 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.46 Å) Li–O bond lengths. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Nb–O bond distances ranging from 1.91–2.29 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Nb–O bond distances ranging from 1.92–2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and two equivalent Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb+4.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Nb+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and two equivalent Nb+4.67+ 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:
- 1301588
- Report Number(s):
- mp-773089
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on K2LiNb6(PO8)3 by Materials Project
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