DOI: 10.17188/1299066
title: Materials Data on Li4Cr3NiO8 by Materials Project

description: Li4Cr3NiO8 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CrO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. 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 CrO6 octahedra, an edgeedge with one NiO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CrO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one NiO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.14–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.15–2.19 Å. There are six inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two NiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the fourth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two NiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the fifth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two NiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the sixth Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two NiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 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, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.05 Å) and four longer (2.08 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ni–O bond distances ranging from 2.06–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Cr+3.33+ atoms to form a mixture of corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three Li1+ and three Cr+3.33+ atoms to form a mixture of corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to three Li1+ and three Cr+3.33+ atoms to form a mixture of corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O2- site, O2- is bonded to three Li1+, two Cr+3.33+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Cr2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Cr+3.33+ atoms to form a mixture of corner and edge-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.