DOI: 10.17188/1302470
title: Materials Data on Li3CoNi3O8 by Materials Project

description: Li3CoNi3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.05–2.17 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 CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.09–2.26 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 CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.05–2.16 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 CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six LiO6 octahedra and edges with six NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.89 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. There are nine inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 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 10–15°. There are a spread of Ni–O bond distances ranging from 2.00–2.08 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 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 9–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.13 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 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 8–10°. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. In the fifth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 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 8–11°. There are four shorter (1.91 Å) and two longer (2.12 Å) Ni–O bond lengths. In the sixth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 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 7–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.03 Å. In the seventh Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 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 9–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.13 Å. In the eighth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the ninth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 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 10–15°. There are a spread of Ni–O bond distances ranging from 1.99–2.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form OLi2Ni3 square pyramids that share corners with three equivalent OLi3Ni3 octahedra, corners with six OLi2CoNi2 square pyramids, edges with three OLi3CoNi2 octahedra, and edges with five OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2CoNi2 square pyramids. In the third O2- site, O2- is bonded to three Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi3CoNi2 octahedra that share corners with three equivalent OLi3CoNi2 octahedra, corners with three equivalent OLi2CoNi2 square pyramids, an edgeedge with one OLi3Ni3 octahedra, and edges with eleven OLi2CoNi2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2CoNi2 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3CoNi2 octahedra, and edges with four OLi2CoNi2 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2Ni3 square pyramids, edges with four OLi3CoNi2 octahedra, and edges with four OLi2CoNi2 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi3CoNi2 octahedra that share corners with three equivalent OLi3CoNi2 octahedra, corners with three equivalent OLi2CoNi2 square pyramids, an edgeedge with one OLi3Ni3 octahedra, and edges with eleven OLi2CoNi2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form OLi2Ni3 square pyramids that share corners with three equivalent OLi3Ni3 octahedra, corners with six OLi2Ni3 square pyramids, edges with three OLi3CoNi2 octahedra, and edges with five OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the ninth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with three equivalent OLi3CoNi2 octahedra, corners with six OLi2CoNi2 square pyramids, edges with three OLi3Ni3 octahedra, and edges with five OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the tenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2CoNi2 square pyramids. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form OLi3Ni3 octahedra that share corners with three equivalent OLi3Ni3 octahedra, corners with three equivalent OLi2Ni3 square pyramids, an edgeedge with one OLi3CoNi2 octahedra, and edges with eleven OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the twelfth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2CoNi2 square pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with nine OLi2CoNi2 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2CoNi2 square pyramids. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi2CoNi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the fifteenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners wit