Materials Data on Li2Ni5O9 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716036· OSTI ID:1716036

Li2Ni5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Li–O bond distances ranging from 2.02–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. There are ten inequivalent Ni+3.20+ sites. In the first Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ni–O bond distances ranging from 1.87–2.08 Å. In the second Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.89–2.09 Å. In the third Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.10 Å. In the fourth Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the fifth Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with two LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Ni–O bond distances ranging from 1.86–1.92 Å. In the sixth Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Ni–O bond distances ranging from 1.87–2.10 Å. In the seventh Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.88–2.11 Å. In the eighth Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ni–O bond distances ranging from 1.90–2.03 Å. In the ninth Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ni–O bond distances ranging from 2.02–2.08 Å. In the tenth Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Ni+3.20+ atoms to form OLiNi4 square pyramids that share corners with seven OLiNi4 square pyramids, a cornercorner with one ONi4 trigonal pyramid, edges with five OLiNi4 square pyramids, and an edgeedge with one ONi4 trigonal pyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.20+ atoms. In the third O2- site, O2- is bonded to one Li1+ and four Ni+3.20+ atoms to form OLiNi4 square pyramids that share corners with five OLiNi4 square pyramids, edges with seven OLiNi4 square pyramids, and an edgeedge with one ONi4 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni+3.20+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with four OLiNi4 square pyramids, a cornercorner with one ONi4 trigonal pyramid, and edges with six OLiNi4 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with seven OLiNi4 square pyramids, a cornercorner with one ONi4 trigonal pyramid, and edges with five OLi2Ni3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with seven OLiNi4 square pyramids, a cornercorner with one ONi4 trigonal pyramid, and edges with six OLiNi4 square pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.20+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with five OLi2Ni3 square pyramids and edges with seven OLiNi4 square pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.20+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with six OLiNi4 square pyramids, edges with six OLiNi4 square pyramids, and an edgeedge with one ONi4 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with six OLiNi4 square pyramids, a cornercorner with one ONi4 trigonal pyramid, and edges with six OLiNi4 square pyramids. In the fourteenth O2- site, O2- is bonded to four Ni+3.20+ atoms to form a mixture of edge and corner-sharing ONi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.20+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+ and four Ni+3.20+ atoms to form OLiNi4 square pyramids that share corners with five OLiNi4 square pyramids, edges with five OLiNi4 square pyramids, and an edgeedge with one ONi4 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to one Li1+ and four Ni+3.20+ atoms to form distorted OLiNi4 square pyramids that share corners with five OLiNi4 square pyramids, corners with two equivalent ONi4 trigonal pyramids, and edges with five OLiNi4 square pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi2Ni3 square pyramids, a cornercorner with one ONi4 trigonal pyramid, and edges with six OLiNi4 square 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: 1716036
• Report Number(s): mp-1177872
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Ni-O
Li2Ni5O9
crystal structure