Materials Data on KBaMg14 by Materials Project

Dataset · Fri May 12 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1672106· OSTI ID:1672106

KBaMg14 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, edges with six equivalent MgK2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with twelve MgK2Mg10 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.45 Å) K–Mg bond lengths. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, corners with twelve equivalent MgK2Mg10 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.45 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with six equivalent MgK2Mg10 cuboctahedra, edges with two equivalent KMg12 cuboctahedra, edges with eight MgK2Mg10 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with six MgK2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.48 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.27–3.34 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one K, one Ba, and eight Mg atoms. There are two shorter (3.19 Å) and two longer (3.45 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgK2Mg10 cuboctahedra, faces with three equivalent KMg12 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, and faces with five MgK2Mg10 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: 1672106
• Report Number(s): mp-1026849
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-K-Mg
KBaMg14
crystal structure