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Title: Materials Data on Y2FeSbO7 by Materials Project

Abstract

Y2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.22–2.53 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.53 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.03 Å) and four longer (2.06 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are four shorter (1.99more » Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted OY2Fe2 tetrahedra that share corners with fourteen OY2Fe2 tetrahedra and edges with five OY2FeSb tetrahedra. In the third O2- site, O2- is bonded to two Y3+, one Fe3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OY2FeSb tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1216121
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; Y2FeSbO7; Fe-O-Sb-Y
OSTI Identifier:
1744306
DOI:
https://doi.org/10.17188/1744306

Citation Formats

The Materials Project. Materials Data on Y2FeSbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744306.
The Materials Project. Materials Data on Y2FeSbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1744306
The Materials Project. 2020. "Materials Data on Y2FeSbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1744306. https://www.osti.gov/servlets/purl/1744306. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1744306,
title = {Materials Data on Y2FeSbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.22–2.53 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.53 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.03 Å) and four longer (2.06 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted OY2Fe2 tetrahedra that share corners with fourteen OY2Fe2 tetrahedra and edges with five OY2FeSb tetrahedra. In the third O2- site, O2- is bonded to two Y3+, one Fe3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OY2FeSb tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.},
doi = {10.17188/1744306},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}