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Title: Materials Data on In2FeSbO7 by Materials Project

Abstract

In2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. 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 InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are four shorter (2.03 Å) and two longer (2.08 Å) Fe–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with two equivalent InO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.52 Å. In the second In3+ site, In3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.26–2.51 Å. 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 InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.98more » Å) and four longer (1.99 Å) Sb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form OIn4 tetrahedra that share corners with six OIn4 tetrahedra and an edgeedge with one OIn2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two In3+, and one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-1224545
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; In2FeSbO7; Fe-In-O-Sb
OSTI Identifier:
1729043
DOI:
https://doi.org/10.17188/1729043

Citation Formats

The Materials Project. Materials Data on In2FeSbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729043.
The Materials Project. Materials Data on In2FeSbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1729043
The Materials Project. 2020. "Materials Data on In2FeSbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1729043. https://www.osti.gov/servlets/purl/1729043. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1729043,
title = {Materials Data on In2FeSbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {In2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. 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 InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are four shorter (2.03 Å) and two longer (2.08 Å) Fe–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with two equivalent InO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.52 Å. In the second In3+ site, In3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.26–2.51 Å. 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 InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.98 Å) and four longer (1.99 Å) Sb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form OIn4 tetrahedra that share corners with six OIn4 tetrahedra and an edgeedge with one OIn2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two In3+, and one Sb5+ atom.},
doi = {10.17188/1729043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}