Materials Data on LiMnNbO4 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1301141· OSTI ID:1301141

LiMnNbO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Mn–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi2MnNb trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnNb2 trigonal pyramids.

• 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: 1301141
• Report Number(s): mp-772258
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mn-Nb-O
LiMnNbO4
crystal structure