Title: Materials Data on Li3Mn10O20 by Materials Project

Abstract

Li3Mn10O20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first 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 54–63°. There are a spread of Li–O bond distances ranging from 1.89–2.02 Å. In the second 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 55–62°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to fourmore » O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. There are fifteen inequivalent Mn+3.70+ sites. In the first Mn+3.70+ site, Mn+3.70+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the second Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fourth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the fifth Mn+3.70+ site, Mn+3.70+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. In the sixth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the seventh Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, 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+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the ninth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the tenth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.02 Å. In the eleventh Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. In the twelfth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the thirteenth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fourteenth Mn+3.70+ site, Mn+3.70+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifteenth Mn+3.70+ site, Mn+3.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.21–2.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the second O2- site, O2- is bonded to four Mn+3.70+ atoms to form distorted OMn4 trigonal pyramids that share corners with six OLiMn3 tetrahedra and a cornercorner with one OMn4 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.70+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, corners with three OMn4 trigonal pyramids, and edges with two equivalent OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with three OMn4 trigonal pyramids, and edges with two OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.70+ atoms. In the ninth O2- site, O2- is bonded to four Mn+3.70+ atoms to form distorted OMn4 trigonal pyramids that share corners with three OLiMn3 tetrahedra and a cornercorner with one OMn4 trigonal pyramid. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.70+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+3.70+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.70+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+3.70+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+3.70+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.70+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+3.70+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.70+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.70+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.70+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.70+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Mn+3.70+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids.« less

Authors:

The Materials Project

Publication Date:

2020-08-03

Other Number(s):

mp-705636

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li3Mn10O20; Li-Mn-O

OSTI Identifier:

1286030

DOI:

https://doi.org/10.17188/1286030