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Title: Materials Data on ScFe2BO5 by Materials Project

Abstract

ScFe2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four FeO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–64°. There are a spread of Sc–O bond distances ranging from 2.07–2.19 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–O bond distances ranging from 2.05–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.08 Å) and four longer (2.24 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atomsmore » to form FeO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (2.17 Å) and two longer (2.20 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sc3+, two equivalent Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sc3+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two Fe2+ atoms to form OSc2Fe2 tetrahedra that share corners with three equivalent OSc2Fe3 square pyramids, corners with three equivalent OSc2Fe2 tetrahedra, and an edgeedge with one OSc2Fe3 square pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and three Fe2+ atoms to form OSc2Fe3 square pyramids that share corners with two equivalent OSc2Fe3 square pyramids, corners with three equivalent OSc2Fe2 tetrahedra, edges with three equivalent OSc2Fe3 square pyramids, and an edgeedge with one OSc2Fe2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1094074
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; ScFe2BO5; B-Fe-O-Sc
OSTI Identifier:
1666903
DOI:
https://doi.org/10.17188/1666903

Citation Formats

The Materials Project. Materials Data on ScFe2BO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666903.
The Materials Project. Materials Data on ScFe2BO5 by Materials Project. United States. doi:https://doi.org/10.17188/1666903
The Materials Project. 2020. "Materials Data on ScFe2BO5 by Materials Project". United States. doi:https://doi.org/10.17188/1666903. https://www.osti.gov/servlets/purl/1666903. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1666903,
title = {Materials Data on ScFe2BO5 by Materials Project},
author = {The Materials Project},
abstractNote = {ScFe2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four FeO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–64°. There are a spread of Sc–O bond distances ranging from 2.07–2.19 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–O bond distances ranging from 2.05–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.08 Å) and four longer (2.24 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent ScO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (2.17 Å) and two longer (2.20 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sc3+, two equivalent Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sc3+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two Fe2+ atoms to form OSc2Fe2 tetrahedra that share corners with three equivalent OSc2Fe3 square pyramids, corners with three equivalent OSc2Fe2 tetrahedra, and an edgeedge with one OSc2Fe3 square pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and three Fe2+ atoms to form OSc2Fe3 square pyramids that share corners with two equivalent OSc2Fe3 square pyramids, corners with three equivalent OSc2Fe2 tetrahedra, edges with three equivalent OSc2Fe3 square pyramids, and an edgeedge with one OSc2Fe2 tetrahedra.},
doi = {10.17188/1666903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}