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Title: Materials Data on La3Mn4AgO12 by Materials Project

Abstract

La3Mn4AgO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.78 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. Ag1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There aremore » a spread of Ag–O bond distances ranging from 2.44–3.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.50+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two equivalent Mn+3.50+, and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Mn+3.50+, and two equivalent Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1223238
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; La3Mn4AgO12; Ag-La-Mn-O
OSTI Identifier:
1751362
DOI:
https://doi.org/10.17188/1751362

Citation Formats

The Materials Project. Materials Data on La3Mn4AgO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751362.
The Materials Project. Materials Data on La3Mn4AgO12 by Materials Project. United States. doi:https://doi.org/10.17188/1751362
The Materials Project. 2020. "Materials Data on La3Mn4AgO12 by Materials Project". United States. doi:https://doi.org/10.17188/1751362. https://www.osti.gov/servlets/purl/1751362. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751362,
title = {Materials Data on La3Mn4AgO12 by Materials Project},
author = {The Materials Project},
abstractNote = {La3Mn4AgO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.78 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. Ag1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–3.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.50+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two equivalent Mn+3.50+, and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Mn+3.50+, and two equivalent Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.50+ atoms.},
doi = {10.17188/1751362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}