Materials Data on MgAlBO4 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1308061· OSTI ID:1308061

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1308061
• Report Number(s): mp-8376
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-B-Mg-O
MgAlBO4
crystal structure