Materials Data on KRbMg14 by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1673080· OSTI ID:1673080

RbKMg14 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.45 Å) Rb–Mg bond lengths. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.45 Å) K–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K and ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.22–3.51 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb and ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.27–3.52 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Rb, one K, and eight Mg atoms. There are two shorter (3.17 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, faces with two equivalent MgMg12 cuboctahedra, faces with three equivalent RbMg12 cuboctahedra, and faces with three equivalent KMg12 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: 1673080
• Report Number(s): mp-1026384
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mg-Rb
KRbMg14
crystal structure