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Title: Materials Data on La3Fe4AgO12 by Materials Project

Abstract

La3Fe4AgO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.80 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.79 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.64 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. Ag3+ is bonded in a 4-coordinate geometry to four O2- atoms. There aremore » a spread of Ag–O bond distances ranging from 2.37–2.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Ag3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Ag3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, two Fe3+, and one Ag3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223177
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; La3Fe4AgO12; Ag-Fe-La-O
OSTI Identifier:
1732118
DOI:
https://doi.org/10.17188/1732118

Citation Formats

The Materials Project. Materials Data on La3Fe4AgO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732118.
The Materials Project. Materials Data on La3Fe4AgO12 by Materials Project. United States. doi:https://doi.org/10.17188/1732118
The Materials Project. 2020. "Materials Data on La3Fe4AgO12 by Materials Project". United States. doi:https://doi.org/10.17188/1732118. https://www.osti.gov/servlets/purl/1732118. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732118,
title = {Materials Data on La3Fe4AgO12 by Materials Project},
author = {The Materials Project},
abstractNote = {La3Fe4AgO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.80 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.79 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.64 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. Ag3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Ag3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Ag3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, two Fe3+, and one Ag3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms.},
doi = {10.17188/1732118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}