Materials Data on LiMn3Al2(HO2)6 by Materials Project

Abstract

LiMn3Al2(HO2)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, 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 1.97–2.16 Å. In the second Li1+ site, 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 1.97–2.16 Å. There are six 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 1.93–2.10 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 1.92–2.00 Å. In the third 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 1.93–1.99 Å. In the fourth 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 1.93–1.97 Å. In the fifth 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 1.93–1.97 Å. In the sixth 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 1.95–2.16 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three LiO6 octahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three LiO6 octahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two LiO6 octahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two LiO6 octahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second 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 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 4-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 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.67+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twenty-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 twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms.