Materials Data on LaHfMg6 by Materials Project

Dataset · Wed Apr 12 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1674462· OSTI ID:1674462

Mg6LaHf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Hf atoms to form distorted MgLa2Hf2Mg8 cuboctahedra that share corners with four equivalent LaHf2Mg10 cuboctahedra, corners with fourteen MgLa2Hf2Mg8 cuboctahedra, edges with two equivalent LaHf2Mg10 cuboctahedra, edges with four equivalent HfLa2Mg10 cuboctahedra, edges with twelve MgLa2Hf2Mg8 cuboctahedra, faces with two equivalent LaHf2Mg10 cuboctahedra, faces with two equivalent HfLa2Mg10 cuboctahedra, and faces with sixteen MgLa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.42 Å. There are one shorter (3.23 Å) and one longer (3.40 Å) Mg–La bond lengths. Both Mg–Hf bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form MgLa2Mg10 cuboctahedra that share corners with four equivalent LaHf2Mg10 cuboctahedra, corners with fourteen MgLa2Hf2Mg8 cuboctahedra, edges with two equivalent LaHf2Mg10 cuboctahedra, edges with sixteen MgHf2Mg10 cuboctahedra, faces with two equivalent LaHf2Mg10 cuboctahedra, faces with six equivalent HfLa2Mg10 cuboctahedra, and faces with twelve MgLa2Hf2Mg8 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.32 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Hf atoms to form distorted MgLa2Hf2Mg8 cuboctahedra that share corners with four equivalent HfLa2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfLa2Mg10 cuboctahedra, edges with four equivalent LaHf2Mg10 cuboctahedra, edges with twelve MgLa2Hf2Mg8 cuboctahedra, faces with two equivalent LaHf2Mg10 cuboctahedra, faces with two equivalent HfLa2Mg10 cuboctahedra, and faces with sixteen MgLa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.40 Å. Both Mg–La bond lengths are 3.28 Å. There are one shorter (3.25 Å) and one longer (3.37 Å) Mg–Hf bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfLa2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfLa2Mg10 cuboctahedra, edges with sixteen MgLa2Hf2Mg8 cuboctahedra, faces with two equivalent HfLa2Mg10 cuboctahedra, faces with six equivalent LaHf2Mg10 cuboctahedra, and faces with twelve MgLa2Hf2Mg8 cuboctahedra. Both Mg–Hf bond lengths are 3.32 Å. La is bonded to ten Mg and two equivalent Hf atoms to form LaHf2Mg10 cuboctahedra that share corners with six equivalent LaHf2Mg10 cuboctahedra, corners with twelve MgLa2Hf2Mg8 cuboctahedra, edges with four equivalent HfLa2Mg10 cuboctahedra, edges with fourteen MgLa2Hf2Mg8 cuboctahedra, faces with two equivalent LaHf2Mg10 cuboctahedra, faces with two equivalent HfLa2Mg10 cuboctahedra, and faces with sixteen MgLa2Hf2Mg8 cuboctahedra. Both La–Hf bond lengths are 3.21 Å. Hf is bonded to ten Mg and two equivalent La atoms to form HfLa2Mg10 cuboctahedra that share corners with six equivalent HfLa2Mg10 cuboctahedra, corners with twelve MgHf2Mg10 cuboctahedra, edges with four equivalent LaHf2Mg10 cuboctahedra, edges with fourteen MgHf2Mg10 cuboctahedra, faces with two equivalent LaHf2Mg10 cuboctahedra, faces with two equivalent HfLa2Mg10 cuboctahedra, and faces with sixteen MgLa2Hf2Mg8 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: 1674462
• Report Number(s): mp-1017455
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-La-Mg
LaHfMg6
crystal structure