Materials Data on Li2V5NiO12 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1304228· OSTI ID:1304228

Li2V5NiO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent VO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.17–2.34 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Li–O bond lengths. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four equivalent VO5 trigonal bipyramids, edges with two equivalent NiO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three equivalent VO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of V–O bond distances ranging from 1.88–2.24 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, and corners with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO6 pentagonal pyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.06–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two V4+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLiV2Ni tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one Ni2+ 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: 1304228
• Report Number(s): mp-776323
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Ni-O-V
Li2V5NiO12
crystal structure