Title: Materials Data on Li4Mn(TeO4)3 by Materials Project

Abstract

Li4Mn(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.41 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. Themore » corner-sharing octahedral tilt angles are 48°. There is two shorter (1.94 Å) and four longer (1.98 Å) Mn–O bond length. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.11 Å) and two longer (2.30 Å) Te–O bond lengths. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2MnTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms.« less

Publication Date:

Thu Jun 04 04:00:00 UTC 2020

Other Number(s):

mp-777779

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-Te; Li4Mn(TeO4)3; crystal structure

OSTI Identifier:

1305297

DOI:

https://doi.org/10.17188/1305297