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Title: Materials Data on Nd4FeCo3(AsO)4 by Materials Project

Abstract

Nd4FeCo3(AsO)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are two shorter (3.30 Å) and two longer (3.44 Å) Nd–As bond lengths. There are one shorter (2.32 Å) and three longer (2.33 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Nd–As bond lengths are 3.37 Å. There are two shorter (2.33 Å) and two longer (2.34 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Nd–As bond lengths are 3.31 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Nd–O bond lengths. Fe2+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with two equivalent CoAs4 tetrahedra, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Fe–As bond lengths. There are two inequivalent Co2+ sites. Inmore » the first Co2+ site, Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with two equivalent CoAs4 tetrahedra, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.46 Å) Co–As bond lengths. In the second Co2+ site, Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra, edges with two equivalent FeAs4 tetrahedra, and edges with two equivalent CoAs4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.51 Å) Co–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+, one Fe2+, and three Co2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Nd3+, two equivalent Fe2+, and two equivalent Co2+ atoms. In the third As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four Co2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1220228
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; Nd4FeCo3(AsO)4; As-Co-Fe-Nd-O
OSTI Identifier:
1662713
DOI:
https://doi.org/10.17188/1662713

Citation Formats

The Materials Project. Materials Data on Nd4FeCo3(AsO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662713.
The Materials Project. Materials Data on Nd4FeCo3(AsO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1662713
The Materials Project. 2020. "Materials Data on Nd4FeCo3(AsO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1662713. https://www.osti.gov/servlets/purl/1662713. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662713,
title = {Materials Data on Nd4FeCo3(AsO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd4FeCo3(AsO)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are two shorter (3.30 Å) and two longer (3.44 Å) Nd–As bond lengths. There are one shorter (2.32 Å) and three longer (2.33 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Nd–As bond lengths are 3.37 Å. There are two shorter (2.33 Å) and two longer (2.34 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Nd–As bond lengths are 3.31 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Nd–O bond lengths. Fe2+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with two equivalent CoAs4 tetrahedra, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Fe–As bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with two equivalent CoAs4 tetrahedra, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.46 Å) Co–As bond lengths. In the second Co2+ site, Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra, edges with two equivalent FeAs4 tetrahedra, and edges with two equivalent CoAs4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.51 Å) Co–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+, one Fe2+, and three Co2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Nd3+, two equivalent Fe2+, and two equivalent Co2+ atoms. In the third As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four Co2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.},
doi = {10.17188/1662713},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}