Materials Data on HfMg14Al by Materials Project

Dataset · Wed May 17 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1653571· OSTI ID:1653571

Mg14HfAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent HfMg10Al2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgHfMg10Al cuboctahedra, faces with two equivalent AlHf2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent AlHf2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgHfMg10Al cuboctahedra, faces with two equivalent HfMg10Al2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Al atoms to form MgHf2Mg8Al2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent HfMg10Al2 cuboctahedra, edges with two equivalent AlHf2Mg10 cuboctahedra, edges with fourteen MgHf2Mg8Al2 cuboctahedra, faces with two equivalent HfMg10Al2 cuboctahedra, faces with two equivalent AlHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.15 Å. There are one shorter (3.16 Å) and one longer (3.22 Å) Mg–Hf bond lengths. There are one shorter (3.15 Å) and one longer (3.23 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent HfMg10Al2 cuboctahedra, corners with four equivalent AlHf2Mg10 cuboctahedra, corners with ten MgHf2Mg8Al2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.19 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Hf, and one Al atom to form distorted MgHfMg10Al cuboctahedra that share corners with eighteen MgHfMg10Al cuboctahedra, edges with two equivalent HfMg10Al2 cuboctahedra, edges with two equivalent AlHf2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one HfMg10Al2 cuboctahedra, a faceface with one AlHf2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. The Mg–Hf bond length is 3.11 Å. The Mg–Al bond length is 3.10 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Al atom to form distorted MgMg11Al cuboctahedra that share corners with eighteen MgHfMg10Al cuboctahedra, edges with two equivalent AlHf2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one AlHf2Mg10 cuboctahedra, faces with three equivalent HfMg10Al2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Al bond length is 3.11 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Hf atom to form MgHfMg11 cuboctahedra that share corners with eighteen MgHfMg10Al cuboctahedra, edges with two equivalent HfMg10Al2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one HfMg10Al2 cuboctahedra, faces with three equivalent AlHf2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Hf bond length is 3.12 Å. Hf is bonded to ten Mg and two equivalent Al atoms to form HfMg10Al2 cuboctahedra that share corners with six equivalent HfMg10Al2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent AlHf2Mg10 cuboctahedra, edges with sixteen MgHfMg10Al cuboctahedra, faces with two equivalent AlHf2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Hf–Al bond lengths are 3.11 Å. Al is bonded to ten Mg and two equivalent Hf atoms to form AlHf2Mg10 cuboctahedra that share corners with six equivalent AlHf2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent HfMg10Al2 cuboctahedra, edges with sixteen MgHfMg10Al cuboctahedra, faces with two equivalent HfMg10Al2 cuboctahedra, and faces with eighteen MgMg12 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: 1653571
• Report Number(s): mp-1028159
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Hf-Mg
HfMg14Al
crystal structure