DOI: 10.17188/1731335
title: Materials Data on Li5Mn2Co(NiO5)2 by Materials Project

description: Li5Mn2Co(NiO5)2 is Caswellsilverite-derived structured and 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 a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three NiO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.07–2.24 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, a cornercorner with one NiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two MnO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two MnO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Ni2+ atoms to form a mixture of corner and edge-sharing OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form OLi3MnCoNi octahedra that share corners with six OLi3MnCoNi octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Ni2+ atom to form OLi3Mn2Ni octahedra that share corners with six OLi3MnCoNi octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form OLi3MnCoNi octahedra that share corners with six OLi3MnCoNi octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form OLi3MnCoNi octahedra that share corners with six OLi3Mn2Ni octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Ni2+ atoms to form a mixture of corner and edge-sharing OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the eighth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Ni2+ atom to form OLi3Mn2Ni octahedra that share corners with six OLi3MnCoNi octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 1–5°.