Materials Data on RbCa3 by Materials Project

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

DOI:https://doi.org/10.17188/1314791· OSTI ID:1314791

RbCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Ca atoms to form RbCa12 cuboctahedra that share corners with four equivalent RbCa12 cuboctahedra, corners with eight equivalent CaRb4Ca8 cuboctahedra, edges with eight equivalent RbCa12 cuboctahedra, edges with sixteen equivalent CaRb4Ca8 cuboctahedra, faces with four equivalent RbCa12 cuboctahedra, and faces with fourteen CaRb4Ca8 cuboctahedra. There are four shorter (4.12 Å) and eight longer (4.13 Å) Rb–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Rb and eight Ca atoms to form CaRb4Ca8 cuboctahedra that share corners with twelve equivalent CaRb4Ca8 cuboctahedra, edges with eight equivalent RbCa12 cuboctahedra, edges with sixteen CaRb4Ca8 cuboctahedra, faces with four equivalent RbCa12 cuboctahedra, and faces with fourteen CaRb4Ca8 cuboctahedra. There are four shorter (4.12 Å) and four longer (4.13 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Rb and eight equivalent Ca atoms to form CaRb4Ca8 cuboctahedra that share corners with four equivalent CaRb4Ca8 cuboctahedra, corners with eight equivalent RbCa12 cuboctahedra, edges with twenty-four CaRb4Ca8 cuboctahedra, faces with six equivalent RbCa12 cuboctahedra, and faces with twelve CaRb4Ca8 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: 1314791
• Report Number(s): mp-975404
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Rb
RbCa3
crystal structure