Title: Materials Data on Li3Mn5(CoO6)2 by Materials Project

Abstract

Li3Mn5(CoO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five 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 two CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.04–2.36 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 two CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.04–2.35 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 two CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra,more » edges with two CoO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. There are nine inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.88–2.27 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 1.89–2.24 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 2.05–2.24 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Co–O bond distances ranging from 2.03–2.28 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form OLiMn3Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the second O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form OLiMn3Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the third O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the fourth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the fifth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the sixth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the ninth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the tenth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form OLiMn3Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the twelfth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLiMn3Co square pyramids and edges with eight OLi2Mn2Co square pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLiMn3Co square pyramids and edges with eight OLi2Mn2Co square pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLiMn3Co square pyramids and edges with eight OLi2Mn2Co square pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-775491

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; Li3Mn5(CoO6)2; Co-Li-Mn-O

OSTI Identifier:

1303188

DOI:

https://doi.org/10.17188/1303188