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Title: Materials Data on LiMn3O6 by Materials Project

Abstract

LiMn3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–O bond distances ranging from 1.99–2.51 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Li–O bond distances ranging from 1.98–2.52 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Li–O bond distances ranging from 2.02–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to formmore » distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.09–2.54 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. 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 MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.91–2.20 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.19 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Mn–O bond distances ranging from 1.89–2.14 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form distorted OLi2Mn3 square pyramids that share a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with three OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form distorted OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, corners with four OLiMn3 trigonal pyramids, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with three OLiMn3 trigonal pyramids. 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 distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form distorted OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, corners with four OLiMn3 trigonal pyramids, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLi2Mn3 square pyramids, a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLi2Mn3 square pyramids, a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-762514
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; LiMn3O6; Li-Mn-O
OSTI Identifier:
1292691
DOI:
https://doi.org/10.17188/1292691

Citation Formats

The Materials Project. Materials Data on LiMn3O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292691.
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The Materials Project. Materials Data on LiMn3O6 by Materials Project. United States. doi:https://doi.org/10.17188/1292691
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The Materials Project. 2020. "Materials Data on LiMn3O6 by Materials Project". United States. doi:https://doi.org/10.17188/1292691. https://www.osti.gov/servlets/purl/1292691. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1292691,
title = {Materials Data on LiMn3O6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–O bond distances ranging from 1.99–2.51 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Li–O bond distances ranging from 1.98–2.52 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Li–O bond distances ranging from 2.02–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.09–2.54 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. 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 MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.91–2.20 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.19 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Mn–O bond distances ranging from 1.89–2.14 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form distorted OLi2Mn3 square pyramids that share a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with three OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form distorted OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, corners with four OLiMn3 trigonal pyramids, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with three OLiMn3 trigonal pyramids. 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 distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and three Mn+3.67+ atoms to form distorted OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, corners with four OLiMn3 trigonal pyramids, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLi2Mn3 square pyramids, a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLi2Mn3 square pyramids, a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLiMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLi2Mn3 square pyramids, and edges with two OLiMn3 trigonal pyramids.},
doi = {10.17188/1292691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1292691
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