DOI: 10.17188/1298844
title: Materials Data on Li13Mg(Ni6O13)2 by Materials Project

description: Li13Mg(Ni6O13)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven 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, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 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 2.10–2.13 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are two shorter (2.00 Å) and four longer (2.14 Å) Li–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.02 Å) and two longer (2.11 Å) Mg–O bond lengths. There are six inequivalent Ni+3.08+ sites. In the first Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the second Ni+3.08+ site, Ni+3.08+ 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the third Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the fourth Ni+3.08+ site, Ni+3.08+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ni–O bond distances ranging from 1.89–2.11 Å. In the fifth Ni+3.08+ site, Ni+3.08+ 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the sixth Ni+3.08+ site, Ni+3.08+ 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ni–O bond distances ranging from 1.89–2.12 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.08+ atoms to form OLi3MgNi2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.08+ atoms to form OLi3MgNi2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.08+ atoms to form OLi3MgNi2 octahedra that share corners with six OLi3MgNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3MgNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3MgNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3MgNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.08+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.