Materials Data on Rb3Hf by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1314685· OSTI ID:1314685

Rb3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Hf atoms to form distorted RbRb8Hf4 cuboctahedra that share corners with twelve equivalent RbRb8Hf4 cuboctahedra, edges with eight equivalent HfRb12 cuboctahedra, edges with sixteen RbRb8Hf4 cuboctahedra, faces with four equivalent HfRb12 cuboctahedra, and faces with fourteen RbRb8Hf4 cuboctahedra. There are four shorter (4.35 Å) and four longer (4.39 Å) Rb–Rb bond lengths. All Rb–Hf bond lengths are 4.35 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Hf atoms to form RbRb8Hf4 cuboctahedra that share corners with four equivalent RbRb8Hf4 cuboctahedra, corners with eight equivalent HfRb12 cuboctahedra, edges with twenty-four RbRb8Hf4 cuboctahedra, faces with six equivalent HfRb12 cuboctahedra, and faces with twelve RbRb8Hf4 cuboctahedra. All Rb–Hf bond lengths are 4.39 Å. Hf is bonded to twelve Rb atoms to form HfRb12 cuboctahedra that share corners with four equivalent HfRb12 cuboctahedra, corners with eight equivalent RbRb8Hf4 cuboctahedra, edges with eight equivalent HfRb12 cuboctahedra, edges with sixteen equivalent RbRb8Hf4 cuboctahedra, faces with four equivalent HfRb12 cuboctahedra, and faces with fourteen RbRb8Hf4 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: 1314685
• Report Number(s): mp-974972
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Rb
Rb3Hf
crystal structure