Materials Data on RbBa3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1314809· OSTI ID:1314809

RbBa3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Ba atoms to form RbBa12 cuboctahedra that share corners with four equivalent RbBa12 cuboctahedra, corners with eight equivalent BaRb4Ba8 cuboctahedra, edges with eight equivalent RbBa12 cuboctahedra, edges with sixteen equivalent BaRb4Ba8 cuboctahedra, faces with four equivalent RbBa12 cuboctahedra, and faces with fourteen BaRb4Ba8 cuboctahedra. There are four shorter (4.53 Å) and eight longer (4.67 Å) Rb–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Rb and eight Ba atoms to form BaRb4Ba8 cuboctahedra that share corners with twelve equivalent BaRb4Ba8 cuboctahedra, edges with eight equivalent RbBa12 cuboctahedra, edges with sixteen BaRb4Ba8 cuboctahedra, faces with four equivalent RbBa12 cuboctahedra, and faces with fourteen BaRb4Ba8 cuboctahedra. There are four shorter (4.53 Å) and four longer (4.67 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Rb and eight equivalent Ba atoms to form BaRb4Ba8 cuboctahedra that share corners with four equivalent BaRb4Ba8 cuboctahedra, corners with eight equivalent RbBa12 cuboctahedra, edges with twenty-four BaRb4Ba8 cuboctahedra, faces with six equivalent RbBa12 cuboctahedra, and faces with twelve BaRb4Ba8 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: 1314809
• Report Number(s): mp-975509
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Rb
RbBa3
crystal structure