Materials Data on Li4Mn3F10 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1302534· OSTI ID:1302534

Li4Mn3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent MnF6 octahedra, corners with two equivalent MnF7 pentagonal bipyramids, corners with two equivalent LiF5 trigonal bipyramids, an edgeedge with one MnF6 octahedra, edges with two equivalent MnF7 pentagonal bipyramids, and edges with two LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Li–F bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent MnF6 octahedra, a cornercorner with one MnF7 pentagonal bipyramid, corners with four LiF5 trigonal bipyramids, edges with two equivalent MnF7 pentagonal bipyramids, an edgeedge with one LiF5 trigonal bipyramid, and a faceface with one MnF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 61–72°. There are a spread of Li–F bond distances ranging from 1.91–2.15 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share a cornercorner with one MnF6 octahedra, corners with two equivalent MnF7 pentagonal bipyramids, corners with three LiF5 trigonal bipyramids, an edgeedge with one MnF6 octahedra, an edgeedge with one MnF7 pentagonal bipyramid, edges with four LiF5 trigonal bipyramids, and a faceface with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mn–F bond distances ranging from 2.11–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF7 pentagonal bipyramids, corners with eight LiF5 trigonal bipyramids, edges with two equivalent MnF7 pentagonal bipyramids, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.11–2.20 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded to three Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi3Mn2 trigonal bipyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1302534
• Report Number(s): mp-774371
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-Mn
Li4Mn3F10
crystal structure