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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:
Other Number(s):
mp-777779
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li4Mn(TeO4)3; Li-Mn-O-Te
OSTI Identifier:
1305297
DOI:
10.17188/1305297

Citation Formats

The Materials Project. Materials Data on Li4Mn(TeO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305297.
The Materials Project. Materials Data on Li4Mn(TeO4)3 by Materials Project. United States. doi:10.17188/1305297.
The Materials Project. 2020. "Materials Data on Li4Mn(TeO4)3 by Materials Project". United States. doi:10.17188/1305297. https://www.osti.gov/servlets/purl/1305297. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1305297,
title = {Materials Data on Li4Mn(TeO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {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. The 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.},
doi = {10.17188/1305297},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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