Materials Data on Li2MnNiO4 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1720847· OSTI ID:1720847

Li2MnNiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.03 Å) and two longer (2.38 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.04 Å) and two longer (2.25 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is two shorter (1.93 Å) and four longer (2.03 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.04 Å) and two longer (2.06 Å) Ni–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Ni4+ atoms to form OLi3MnNi2 octahedra that share corners with six OLi3MnNi2 octahedra and edges with twelve OLi3Mn2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are two shorter (2.04 Å) and one longer (2.38 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Ni4+ atom to form OLi3Mn2Ni octahedra that share corners with six OLi3Mn2Ni octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Ni4+ atoms to form OLi3MnNi2 octahedra that share corners with six OLi3MnNi2 octahedra and edges with twelve OLi3Mn2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Ni4+ atom to form OLi3Mn2Ni octahedra that share corners with six OLi3Mn2Ni octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The O–Li bond length is 2.25 Å. The O–Ni bond length is 2.06 Å. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Ni4+ atom to form OLi3Mn2Ni octahedra that share corners with six OLi3Mn2Ni octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.03 Å) and one longer (2.25 Å) O–Li bond lengths. Both O–Mn bond lengths are 2.03 Å. The O–Ni bond length is 2.06 Å. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Ni4+ atom to form OLi3Mn2Ni octahedra that share corners with six OLi3Mn2Ni octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Li bond lengths are 2.03 Å. Both O–Mn bond lengths are 2.03 Å.

• 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: 1720847
• Report Number(s): mp-1177894
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mn-Ni-O
Li2MnNiO4
crystal structure