Materials Data on Li9Mn12Ni3O32 by Materials Project

Abstract

Li9Mn12Ni3O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. All Li–O bond lengths are 2.11 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are twelve inequivalent Mn+4.08+ sites. In the first Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the third Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the fourth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the fifth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the sixth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the seventh Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the eighth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the ninth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the tenth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the eleventh Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the twelfth Mn+4.08+ site, Mn+4.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.08 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with nine OLiMn3 trigonal pyramids and edges with two OLiMn2Ni trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with eight OLiMn2Ni trigonal pyramids and edges with two OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn2Ni trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with nine OLiMn3 trigonal pyramids and an edgeedge with one OLiMn2Ni trigonal pyramid. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with nine OLiMn2Ni trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with nine OLiMn2Ni trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with ten OLiMn3 trigonal pyramids and edges with two OLiMn2Ni trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with ten OLiMn3 trigonal pyramids and edges with two OLiMn2Ni trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with eight OLiMn2Ni trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn2Ni trigonal pyramids and edges with three OLi2Mn2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+4.08+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with nine OLiMn3 trigonal pyramids and edges with three OLi2Mn2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+4.08+, and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Mn+4.08+, and one Ni2+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with nine OLiMn2Ni trigonal pyramids and edges with two OLiMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two Li1+ and two Mn+4.08+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with eleven OLiMn3 trigonal pyramids and edges with three OLi2Mn2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bon