Materials Data on Li5Nb2Cu3O10 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1289896· OSTI ID:1289896

Li5Nb2Cu3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one LiO6 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three equivalent NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Li–O bond distances ranging from 2.07–2.76 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 trigonal bipyramids, edges with four equivalent NbO6 octahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.38 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five LiO6 trigonal bipyramids, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.94–2.38 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2NbCu2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and two Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2NbCu2 square pyramids. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi3Nb2 square pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Nb5+, and two Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Nb5+, and one Cu+1.67+ 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: 1289896
• Report Number(s): mp-755312
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Li-Nb-O
Li5Nb2Cu3O10
crystal structure