Materials Data on Li7Mn11O24 by Materials Project
Li7Mn11O24 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten MnO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Li–O bond distances ranging from 1.86–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten MnO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Li–O bond distances ranging from 1.86–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and faces with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. There are eleven inequivalent Mn+3.73+ sites. In the first Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the third Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the fourth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Mn–O bond length. In the fifth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the seventh Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the eighth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the ninth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Mn–O bond length. In the tenth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (1.98 Å) and two longer (2.28 Å) Mn–O bond lengths. In the eleventh Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra and corners with two equivalent OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with seven OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with seven OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded to two Li1+ and three Mn+3.73+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with three OLiMn3 tetrahedra, corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.73+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.73+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra and corners with two equivalent OLi2Mn3 trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the twenty-third O2- site, O2- is bonded to two Li1+ and three Mn+3.73+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with three OLiMn3 tetrahedra, corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284490
- Report Number(s):
- mp-690435
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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