Materials Data on KMg14Al by Materials Project

Dataset · Wed Oct 23 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1674165· OSTI ID:1674165

KMg14Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, corners with twelve equivalent MgMg10Al2 cuboctahedra, edges with eighteen MgK2Mg10 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgK2Mg10 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.40 Å) K–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with sixteen MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.29 Å. Both Mg–Al bond lengths are 3.24 Å. In the second Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent KMg12 cuboctahedra, edges with sixteen MgK2Mg10 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.36 Å. In the third Mg site, Mg is bonded to one K, ten Mg, and one Al atom to form distorted MgKMg10Al cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent KMg12 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with fourteen MgMg10Al2 cuboctahedra, a faceface with one KMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.29 Å. The Mg–Al bond length is 3.13 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with three equivalent KMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg10Al2 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgK2Mg10 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with eighteen MgMg10Al2 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: 1674165
• Report Number(s): mp-1028206
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-K-Mg
KMg14Al
crystal structure