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Title: Materials Data on La3YFe4(AsO)4 by Materials Project

Abstract

La3YFe4(AsO)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are two shorter (3.40 Å) and two longer (3.43 Å) La–As bond lengths. There are three shorter (2.38 Å) and one longer (2.39 Å) La–O bond lengths. Y3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Y–As bond lengths are 3.46 Å. There are two shorter (2.25 Å) and two longer (2.28 Å) Y–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixturemore » of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.63 Å) Fe–As bond lengths. In the third Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four Fe2+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent La3+, two equivalent Y3+, and four Fe2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Y3+ atom to form OLa3Y tetrahedra that share corners with four equivalent OLa3Y tetrahedra and edges with four OLa2Y2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Y3+ atoms to form OLa2Y2 tetrahedra that share corners with four OLa2Y2 tetrahedra and edges with four equivalent OLa3Y tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four OLa2Y2 tetrahedra and edges with four equivalent OLa3Y tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1223197
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; La3YFe4(AsO)4; As-Fe-La-O-Y
OSTI Identifier:
1745848
DOI:
https://doi.org/10.17188/1745848

Citation Formats

The Materials Project. Materials Data on La3YFe4(AsO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745848.
The Materials Project. Materials Data on La3YFe4(AsO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1745848
The Materials Project. 2020. "Materials Data on La3YFe4(AsO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1745848. https://www.osti.gov/servlets/purl/1745848. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1745848,
title = {Materials Data on La3YFe4(AsO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {La3YFe4(AsO)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are two shorter (3.40 Å) and two longer (3.43 Å) La–As bond lengths. There are three shorter (2.38 Å) and one longer (2.39 Å) La–O bond lengths. Y3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Y–As bond lengths are 3.46 Å. There are two shorter (2.25 Å) and two longer (2.28 Å) Y–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.63 Å) Fe–As bond lengths. In the third Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four Fe2+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent La3+, two equivalent Y3+, and four Fe2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Y3+ atom to form OLa3Y tetrahedra that share corners with four equivalent OLa3Y tetrahedra and edges with four OLa2Y2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Y3+ atoms to form OLa2Y2 tetrahedra that share corners with four OLa2Y2 tetrahedra and edges with four equivalent OLa3Y tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four OLa2Y2 tetrahedra and edges with four equivalent OLa3Y tetrahedra.},
doi = {10.17188/1745848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}