Materials Data on Li9Mn5O12 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1676683· OSTI ID:1676683

Li9Mn5O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent LiO4 tetrahedra, edges with four MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent MnO5 square pyramids, edges with three MnO6 octahedra, an edgeedge with one LiO5 square pyramid, an edgeedge with one MnO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–85°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with six MnO6 octahedra, corners with four equivalent MnO5 square pyramids, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–67°. There is two shorter (1.94 Å) and two longer (1.98 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.41 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.03 Å) and two longer (2.49 Å) Li–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 84–87°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.43 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two MnO6 octahedra, an edgeedge with one MnO5 square pyramid, and edges with two equivalent LiO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Mn3+ atoms to form OLi3Mn2 square pyramids that share a cornercorner with one OLi4Mn2 octahedra, a cornercorner with one OLi3Mn2 square pyramid, edges with two equivalent OLi4Mn2 octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded to four Li1+ and two Mn3+ atoms to form distorted OLi4Mn2 octahedra that share corners with three equivalent OLi4Mn2 octahedra, a cornercorner with one OLi3Mn2 square pyramid, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 0°.

• 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: 1676683
• Report Number(s): mp-1176815
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mn-O
Li9Mn5O12
crystal structure