Materials Data on Li5CoNi9O20 by Materials Project

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

DOI:https://doi.org/10.17188/1739716· OSTI ID:1739716

Li5CoNi9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 2.06–2.18 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 two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Li–O bond distances ranging from 2.02–2.29 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 equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.85–1.90 Å. There are nine inequivalent Ni+3.56+ sites. In the first Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the second Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 1.86–1.98 Å. In the third Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the fourth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the fifth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the sixth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Ni–O bond distances ranging from 1.88–2.11 Å. In the seventh Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with four LiO6 octahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the eighth Ni+3.56+ site, Ni+3.56+ 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 six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.88–2.03 Å. In the ninth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.56+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.56+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi2Ni3 square pyramids, corners with two equivalent OLiNi3 trigonal pyramids, and edges with four OLi2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.56+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.56+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3CoNi2 octahedra, corners with two equivalent OLiCo2Ni trigonal pyramids, edges with three OLi3CoNi2 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.56+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Ni+3.56+ atoms to form OLiNi3 trigonal pyramids that share a cornercorner with one OLi3CoNi2 octahedra, corners with four OLi2Ni3 square pyramids, corners with two equivalent OLiNi3 trigonal pyramids, edges with two equivalent OLi3Ni3 octahedra, and edges with two equivalent OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the ninth O2- site, O2- is bonded to three Li1+, one Co3+, and two equivalent Ni+3.56+ atoms to form OLi3CoNi2 octahedra that share corners with three OLi2CoNi2 square pyramids, a cornercorner with one OLiNi3 trigonal pyramid, edges with four OLi3CoNi2 octahedra, edges with three OLi2Ni3 square pyramids, and edges with two equivalent OLiCo2Ni trigonal pyramids. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and two equivalent Ni+3.56+ atoms to form OLi2CoNi2 square pyramids that share a cornercorner with one OLi3CoNi2 octahedra, corners with four OLi2Ni3 square pyramids, edges with four OLi2CoNi2 square pyramids, and edges with two equivalent OLiCo2Ni trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share corners with five OLi2Ni3 square pyramids, corners with two equivalent OLiCo2Ni trigonal pyramids, and edges with four OLi2Ni3 square pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.56+ atoms to form OLi3Ni3 octahedra that share corners with five OLi2Ni3 square pyramids, a cornercorner with one OLiCo2Ni trigonal pyramid, edges with four OLi3CoNi2 octahedra, edges with four OLi2Ni3 square pyramids, and edges with two equivalent OLiNi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.56+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3Ni3 octahedra, corners with two equivalent OLi2Ni3 square pyramids, an edgeedge with one OLi3Ni3 octahedra, and edges with five OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi3Ni3 octahedra, corners with four OLi2Ni3 square pyramids, edges with four OLi2Ni3 square pyramids, and edges with two equivalent OLiNi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3Ni3 octahedra, corners with two equivalent OLi2Ni3 square pyramids, corners with two equivalent OLiNi3 trigonal pyramids, edges with three OLi3CoNi2 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the nineteenth O2- site, O2- is bonded to one Li1+, two equivalent Co3+, and one Ni+3.56+ atom to form OLiCo2Ni trigonal pyramids that share a cornercorner with one OLi3Ni3 octahedra, corners with four OLi2Ni3 square pyramids, corners with two equivalent OLiCo2Ni trigonal pyramids, edges with two equivalent OLi3CoNi2 octahedra, and edges with two equivalent OLi2CoNi2 square pyramids. The corner-sharing octahedral tilt angles are 12°. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Co3+, and one Ni+3.56+ atom.

• 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: 1739716
• Report Number(s): mp-1120825
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-Ni-O
Li5CoNi9O20
crystal structure