Materials Data on Li9Nb3P8O29 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1305463· OSTI ID:1305463

Li9Nb3P8O29 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.47 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There is one shorter (1.80 Å) and three longer (2.16 Å) Li–O bond length. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.14–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1305463
• Report Number(s): mp-778150
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Nb-O-P
Li9Nb3P8O29
crystal structure