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Title: Materials Data on Li7Mn5O12 by Materials Project

Abstract

Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 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 LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging frommore » 2.04–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. There are three inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the third Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+ and two Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Li1+ and two Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.« less

Publication Date:
Other Number(s):
mp-1175313
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li7Mn5O12; Li-Mn-O
OSTI Identifier:
1678079
DOI:
https://doi.org/10.17188/1678079

Citation Formats

The Materials Project. Materials Data on Li7Mn5O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678079.
The Materials Project. Materials Data on Li7Mn5O12 by Materials Project. United States. doi:https://doi.org/10.17188/1678079
The Materials Project. 2020. "Materials Data on Li7Mn5O12 by Materials Project". United States. doi:https://doi.org/10.17188/1678079. https://www.osti.gov/servlets/purl/1678079. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1678079,
title = {Materials Data on Li7Mn5O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 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 LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. There are three inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the third Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+ and two Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Li1+ and two Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.},
doi = {10.17188/1678079},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}