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Title: Materials Data on Mg2FeBO5 by Materials Project

Abstract

FeMg2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.05 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.10 Å) and two longer (2.12 Å) Mg–O bond lengths. Fe3+ is bonded to sixmore » O2- atoms to form FeO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 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 to three Mg2+ and two equivalent Fe3+ atoms to form OMg3Fe2 square pyramids that share corners with two equivalent OMg3Fe2 square pyramids, corners with three equivalent OMg2Fe2 tetrahedra, edges with three equivalent OMg3Fe2 square pyramids, and an edgeedge with one OMg2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Fe3+ atoms to form OMg2Fe2 tetrahedra that share corners with three equivalent OMg3Fe2 square pyramids, corners with three equivalent OMg2Fe2 tetrahedra, and an edgeedge with one OMg3Fe2 square pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Fe3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1210692
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; Mg2FeBO5; B-Fe-Mg-O
OSTI Identifier:
1744324
DOI:
https://doi.org/10.17188/1744324

Citation Formats

The Materials Project. Materials Data on Mg2FeBO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744324.
The Materials Project. Materials Data on Mg2FeBO5 by Materials Project. United States. doi:https://doi.org/10.17188/1744324
The Materials Project. 2020. "Materials Data on Mg2FeBO5 by Materials Project". United States. doi:https://doi.org/10.17188/1744324. https://www.osti.gov/servlets/purl/1744324. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1744324,
title = {Materials Data on Mg2FeBO5 by Materials Project},
author = {The Materials Project},
abstractNote = {FeMg2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.05 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.10 Å) and two longer (2.12 Å) Mg–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 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 to three Mg2+ and two equivalent Fe3+ atoms to form OMg3Fe2 square pyramids that share corners with two equivalent OMg3Fe2 square pyramids, corners with three equivalent OMg2Fe2 tetrahedra, edges with three equivalent OMg3Fe2 square pyramids, and an edgeedge with one OMg2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Fe3+ atoms to form OMg2Fe2 tetrahedra that share corners with three equivalent OMg3Fe2 square pyramids, corners with three equivalent OMg2Fe2 tetrahedra, and an edgeedge with one OMg3Fe2 square pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Fe3+, and one B3+ atom.},
doi = {10.17188/1744324},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}