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Title: Materials Data on Li2MnCO5 by Materials Project

Abstract

Li2MnCO5 crystallizes in the orthorhombic Pbam 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 corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (2.02 Å) and four longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are two shorter (2.03 Å) and four longer (2.17 Å) Li–O bond lengths. 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 equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. Mn4+ is bonded to sixmore » O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Mn4+ atoms to form OLi2Mn2 tetrahedra that share corners with three equivalent OLi3Mn2 square pyramids, corners with three equivalent OLi2Mn2 tetrahedra, and an edgeedge with one OLi3Mn2 square pyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Mn4+ atoms to form OLi3Mn2 square pyramids that share corners with two equivalent OLi3Mn2 square pyramids, corners with three equivalent OLi2Mn2 tetrahedra, edges with three equivalent OLi3Mn2 square pyramids, and an edgeedge with one OLi2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn4+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-764236
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; Li2MnCO5; C-Li-Mn-O
OSTI Identifier:
1294632
DOI:
https://doi.org/10.17188/1294632

Citation Formats

The Materials Project. Materials Data on Li2MnCO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294632.
The Materials Project. Materials Data on Li2MnCO5 by Materials Project. United States. doi:https://doi.org/10.17188/1294632
The Materials Project. 2020. "Materials Data on Li2MnCO5 by Materials Project". United States. doi:https://doi.org/10.17188/1294632. https://www.osti.gov/servlets/purl/1294632. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1294632,
title = {Materials Data on Li2MnCO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnCO5 crystallizes in the orthorhombic Pbam 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 corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (2.02 Å) and four longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are two shorter (2.03 Å) and four longer (2.17 Å) Li–O bond lengths. 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 equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Mn4+ atoms to form OLi2Mn2 tetrahedra that share corners with three equivalent OLi3Mn2 square pyramids, corners with three equivalent OLi2Mn2 tetrahedra, and an edgeedge with one OLi3Mn2 square pyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Mn4+ atoms to form OLi3Mn2 square pyramids that share corners with two equivalent OLi3Mn2 square pyramids, corners with three equivalent OLi2Mn2 tetrahedra, edges with three equivalent OLi3Mn2 square pyramids, and an edgeedge with one OLi2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn4+, and one C4+ atom.},
doi = {10.17188/1294632},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}