DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on La4FeAs4Ru3O4 by Materials Project

Abstract

La4Ru3FeAs4O4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) La–As bond lengths. There are one shorter (2.39 Å) and three longer (2.40 Å) La–O bond lengths. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Ru–As bond lengths are 2.43 Å. In the second Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra, edges with two equivalent RuAs4 tetrahedra, and edges with two equivalent FeAs4 tetrahedra. All Ru–As bond lengths are 2.47 Å. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Fe–As bond lengths are 2.50 Å. As3- is bonded in a 1-coordinate geometry to four equivalent La3+, three Ru2+, and one Fe2+ atom. There are three inequivalentmore » O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1223053
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; La4FeAs4Ru3O4; As-Fe-La-O-Ru
OSTI Identifier:
1748561
DOI:
https://doi.org/10.17188/1748561

Citation Formats

The Materials Project. Materials Data on La4FeAs4Ru3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748561.
The Materials Project. Materials Data on La4FeAs4Ru3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1748561
The Materials Project. 2020. "Materials Data on La4FeAs4Ru3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1748561. https://www.osti.gov/servlets/purl/1748561. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1748561,
title = {Materials Data on La4FeAs4Ru3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {La4Ru3FeAs4O4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) La–As bond lengths. There are one shorter (2.39 Å) and three longer (2.40 Å) La–O bond lengths. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Ru–As bond lengths are 2.43 Å. In the second Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra, edges with two equivalent RuAs4 tetrahedra, and edges with two equivalent FeAs4 tetrahedra. All Ru–As bond lengths are 2.47 Å. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Fe–As bond lengths are 2.50 Å. As3- is bonded in a 1-coordinate geometry to four equivalent La3+, three Ru2+, and one Fe2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.},
doi = {10.17188/1748561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}