Materials Data on Li10Zn4O9 by Materials Project

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

DOI:https://doi.org/10.17188/1206455· OSTI ID:1206455

Li10Zn4O9 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.97 Å) Li–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five equivalent ZnO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.03 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zn2+ atoms to form OZn4 tetrahedra that share corners with eight equivalent OLi4Zn2 octahedra and corners with four equivalent OLi6Zn pentagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second O2- site, O2- is bonded to six Li1+ and one Zn2+ atom to form distorted OLi6Zn pentagonal bipyramids that share corners with two equivalent OLi4Zn2 octahedra, a cornercorner with one OZn4 tetrahedra, edges with four equivalent OLi4Zn2 octahedra, and edges with five equivalent OLi6Zn pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Zn2+ atoms to form distorted OLi4Zn2 octahedra that share corners with two equivalent OLi4Zn2 octahedra, corners with two equivalent OLi6Zn pentagonal bipyramids, corners with two equivalent OZn4 tetrahedra, edges with two equivalent OLi4Zn2 octahedra, and edges with four equivalent OLi6Zn pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°.

• 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: 1206455
• Report Number(s): mp-3297
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-Zn
Li10Zn4O9
crystal structure