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Title: Materials Data on SrNd5Fe6(AsO)6 by Materials Project

Abstract

SrNd5Fe6(AsO)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are three shorter (3.42 Å) and one longer (3.45 Å) Sr–As bond lengths. There are two shorter (2.48 Å) and two longer (2.49 Å) Sr–O bond lengths. There are five 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 a spread of Nd–As bond distances ranging from 3.45–3.49 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.36 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.46–3.52 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.36 Å. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.45–3.47 Å. There are a spread of Nd–O bond distances ranging from 2.29–2.36 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 4-coordinatemore » geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.47–3.49 Å. There are a spread of Nd–O bond distances ranging from 2.30–2.34 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.47–3.50 Å. There are three shorter (2.31 Å) and one longer (2.37 Å) Nd–O bond lengths. There are six inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.59–2.63 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.60–2.64 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Fe–As bond lengths. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.58–2.63 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.61–2.63 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.59–2.63 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+ and four Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+ and four Fe+2.17+ atoms. In the sixth As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the fifth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the sixth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with four OSrNd3 tetrahedra and edges with four ONd4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-694989
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; SrNd5Fe6(AsO)6; As-Fe-Nd-O-Sr
OSTI Identifier:
1284762
DOI:
10.17188/1284762

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrNd5Fe6(AsO)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284762.
Persson, Kristin, & Project, Materials. Materials Data on SrNd5Fe6(AsO)6 by Materials Project. United States. doi:10.17188/1284762.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrNd5Fe6(AsO)6 by Materials Project". United States. doi:10.17188/1284762. https://www.osti.gov/servlets/purl/1284762. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284762,
title = {Materials Data on SrNd5Fe6(AsO)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrNd5Fe6(AsO)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are three shorter (3.42 Å) and one longer (3.45 Å) Sr–As bond lengths. There are two shorter (2.48 Å) and two longer (2.49 Å) Sr–O bond lengths. There are five 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 a spread of Nd–As bond distances ranging from 3.45–3.49 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.36 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.46–3.52 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.36 Å. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.45–3.47 Å. There are a spread of Nd–O bond distances ranging from 2.29–2.36 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.47–3.49 Å. There are a spread of Nd–O bond distances ranging from 2.30–2.34 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.47–3.50 Å. There are three shorter (2.31 Å) and one longer (2.37 Å) Nd–O bond lengths. There are six inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.59–2.63 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.60–2.64 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Fe–As bond lengths. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.58–2.63 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.61–2.63 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are a spread of Fe–As bond distances ranging from 2.59–2.63 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+ and four Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+ and four Fe+2.17+ atoms. In the sixth As3- site, As3- is bonded in a 8-coordinate geometry to one Sr2+, three Nd3+, and four Fe+2.17+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the fifth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of edge and corner-sharing OSrNd3 tetrahedra. In the sixth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with four OSrNd3 tetrahedra and edges with four ONd4 tetrahedra.},
doi = {10.17188/1284762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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