Title: Materials Data on Li13Mn8O24 by Materials Project

Abstract

Li13Mn8O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen 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 four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.04–2.14 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 four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the fourth Li1+ site, Li1+ is bondedmore » to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.04–2.14 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. There are eight inequivalent Mn+4.38+ sites. In the first Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the second Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. In the third Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the fourth Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. In the fifth Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the sixth Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. In the seventh Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the eighth Mn+4.38+ site, Mn+4.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to four Li1+ and two Mn+4.38+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn2 square pyramids, edges with six OLi4Mn2 octahedra, and edges with six OLi3Mn2 square pyramids. In the third O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn+4.38+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn2 square pyramids, edges with six OLi4Mn2 octahedra, and edges with six OLi3Mn2 square pyramids. In the fifth O2- site, O2- is bonded to four Li1+ and two Mn+4.38+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn2 square pyramids, edges with six OLi4Mn2 octahedra, and edges with six OLi3Mn2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the eighth O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the ninth O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the tenth O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the eleventh O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the twelfth O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the fourteenth O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids. In the fifteenth O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form a mixture of edge and corner-sharing OLi3Mn2 square pyramids. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Mn+4.38+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn2 square pyramids, edges with six OLi4Mn2 octahedra, and edges with six OLi3Mn2 square pyramids. In the seventeenth O2- site, O2- is bonded to four Li1+ and two Mn+4.38+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn2 square pyramids, edges with six OLi4Mn2 octahedra, and edges with six OLi3Mn2 square pyramids. In the eighteenth O2- site, O2- is bonded to three Li1+ and two Mn+4.38+ atoms to form a mixture of edge and corner-sharing OLi« less

Authors:

The Materials Project

Publication Date:

Tue Jul 18 00:00:00 EDT 2017

Other Number(s):

mp-763602

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; Li13Mn8O24; Li-Mn-O

OSTI Identifier:

1293697

DOI:

https://doi.org/10.17188/1293697