Materials Data on Mg3B(OF)3 by Materials Project

Dataset · Sun May 03 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1267944· OSTI ID:1267944

The Materials Project

Mg3BO3F3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of edge and corner-sharing MgO3F3 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.11 Å) and two longer (2.14 Å) Mg–O bond lengths. There is one shorter (1.97 Å) and two longer (2.01 Å) Mg–F bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one B3+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1267944
• Report Number(s): mp-554542
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Mg3B(OF)3
B-F-Mg-O