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Title: Materials Data on MgAlBO4 by Materials Project

Abstract

MgAlBO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent AlO6 octahedra, corners with four equivalent BO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mg–O bond distances ranging from 2.06–2.23 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of B–O bond distances ranging frommore » 1.45–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Al3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-8376
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; MgAlBO4; Al-B-Mg-O
OSTI Identifier:
1308061
DOI:
https://doi.org/10.17188/1308061

Citation Formats

The Materials Project. Materials Data on MgAlBO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308061.
The Materials Project. Materials Data on MgAlBO4 by Materials Project. United States. doi:https://doi.org/10.17188/1308061
The Materials Project. 2020. "Materials Data on MgAlBO4 by Materials Project". United States. doi:https://doi.org/10.17188/1308061. https://www.osti.gov/servlets/purl/1308061. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1308061,
title = {Materials Data on MgAlBO4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAlBO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent AlO6 octahedra, corners with four equivalent BO4 tetrahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mg–O bond distances ranging from 2.06–2.23 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of B–O bond distances ranging from 1.45–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Al3+, and one B3+ atom.},
doi = {10.17188/1308061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}