Materials Data on BaMg2 by Materials Project

Dataset · Tue Jul 18 00:00:00 EDT 2017

DOI:https://doi.org/10.17188/1194356· OSTI ID:1194356

The Materials Project

Mg2Ba is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Ba–Mg bond distances ranging from 3.85–3.92 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ba and six equivalent Mg atoms to form a mixture of face, edge, and corner-sharing MgBa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to six equivalent Ba and six Mg atoms to form a mixture of face, edge, and corner-sharing MgBa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å.

• 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: 1194356
• Report Number(s): mp-1935
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BaMg2
Ba-Mg