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Title: Materials Data on La3MnO7 by Materials Project

Abstract

La3MnO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.99 Å. In the second La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.93 Å. In the third La+2.33+ site, La+2.33+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share faces with four equivalent LaO12 cuboctahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.15 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In themore » third O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La+2.33+ and one Mn7+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La+2.33+ and one Mn7+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five La+2.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1178128
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La3MnO7; La-Mn-O
OSTI Identifier:
1718413
DOI:
https://doi.org/10.17188/1718413

Citation Formats

The Materials Project. Materials Data on La3MnO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718413.
The Materials Project. Materials Data on La3MnO7 by Materials Project. United States. doi:https://doi.org/10.17188/1718413
The Materials Project. 2020. "Materials Data on La3MnO7 by Materials Project". United States. doi:https://doi.org/10.17188/1718413. https://www.osti.gov/servlets/purl/1718413. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718413,
title = {Materials Data on La3MnO7 by Materials Project},
author = {The Materials Project},
abstractNote = {La3MnO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.99 Å. In the second La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.93 Å. In the third La+2.33+ site, La+2.33+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share faces with four equivalent LaO12 cuboctahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.15 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La+2.33+ and one Mn7+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La+2.33+ and one Mn7+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five La+2.33+ atoms.},
doi = {10.17188/1718413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}