Title: Materials Data on Li5Mn5(SbO6)2 by Materials Project

Abstract

Li5Mn5(SbO6)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three 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 SbO6 octahedra, corners with three MnO6 octahedra, edges with two SbO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.14–2.51 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 SbO6 octahedra, corners with three MnO6 octahedra, edges with two SbO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.11–2.49 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent SbO6 octahedra, edges with fourmore » LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.21–2.29 Å. There are four inequivalent Mn+2.20+ sites. In the first Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 2.21–2.25 Å. In the second Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two SbO6 octahedra, corners with three MnO6 octahedra, edges with two SbO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mn–O bond distances ranging from 2.22–2.28 Å. In the third Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent SbO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mn–O bond distances ranging from 2.21–2.26 Å. In the fourth Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 2.20–2.27 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (2.03 Å) and four longer (2.04 Å) Sb–O bond lengths. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Sb–O bond distances ranging from 2.15–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Mn+2.20+, and one Sb4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Sb octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O2- site, O2- is bonded to two Li1+, three Mn+2.20+, and one Sb4+ atom to form a mixture of edge and corner-sharing OLi2Mn3Sb octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+, two Mn+2.20+, and one Sb4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Sb octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the fourth O2- site, O2- is bonded to two Li1+, three Mn+2.20+, and one Sb4+ atom to form a mixture of edge and corner-sharing OLi2Mn3Sb octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three Li1+, two Mn+2.20+, and one Sb4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Sb octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixth O2- site, O2- is bonded to two Li1+, three Mn+2.20+, and one Sb4+ atom to form a mixture of edge and corner-sharing OLi2Mn3Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°.« less

Publication Date:

Tue Jul 18 04:00:00 UTC 2017

Other Number(s):

mp-773202

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Li-Mn-O-Sb; Li5Mn5(SbO6)2; crystal structure

OSTI Identifier:

1301657

DOI:

https://doi.org/10.17188/1301657