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Title: Materials Data on Li3Mn4O8 by Materials Project

Abstract

Li3Mn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners withmore » six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Li–O bond distances ranging from 2.04–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six 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+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi3Mn2 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the third O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the tenth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the sixteenth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1177617
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; Li3Mn4O8; Li-Mn-O
OSTI Identifier:
1731360
DOI:
https://doi.org/10.17188/1731360

Citation Formats

The Materials Project. Materials Data on Li3Mn4O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731360.
The Materials Project. Materials Data on Li3Mn4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1731360
The Materials Project. 2020. "Materials Data on Li3Mn4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1731360. https://www.osti.gov/servlets/purl/1731360. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1731360,
title = {Materials Data on Li3Mn4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Mn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Li–O bond distances ranging from 2.04–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six 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+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi3Mn2 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the third O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the tenth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the sixteenth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids.},
doi = {10.17188/1731360},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}