DOI: 10.17188/1292663
title: Materials Data on LiMn3Al2(HO2)6 by Materials Project

description: LiMn3Al2(HO2)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with five AlO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.09 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.67+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Al3+, and one H1+ atom.