Materials Data on HfMg7 by Materials Project

Dataset · Fri Mar 31 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1656187· OSTI ID:1656187

Mg7Hf is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with fourteen equivalent MgHf2Mg10 cuboctahedra, edges with two equivalent HfMg12 cuboctahedra, edges with sixteen MgHf2Mg10 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgHf2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. Both Mg–Hf bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with eighteen MgHf2Mg10 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with fourteen MgHf2Mg10 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgHf2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.26 Å. Both Mg–Hf bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with eighteen MgHf2Mg10 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with fourteen MgHf2Mg10 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgHf2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.26 Å. Both Mg–Hf bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgHf2Mg10 cuboctahedra, edges with eighteen MgHf2Mg10 cuboctahedra, faces with six equivalent HfMg12 cuboctahedra, and faces with fourteen MgHf2Mg10 cuboctahedra. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with six equivalent HfMg12 cuboctahedra, corners with twelve equivalent MgHf2Mg10 cuboctahedra, edges with eighteen MgHf2Mg10 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgHf2Mg10 cuboctahedra.

• 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: 1656187
• Report Number(s): mp-1016256
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Mg
HfMg7
crystal structure