Materials Data on Rb3Ti by Materials Project

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

DOI:https://doi.org/10.17188/1314646· OSTI ID:1314646

Rb3Ti 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 Ti atoms to form distorted RbRb8Ti4 cuboctahedra that share corners with twelve equivalent RbRb8Ti4 cuboctahedra, edges with eight equivalent TiRb12 cuboctahedra, edges with sixteen RbRb8Ti4 cuboctahedra, faces with four equivalent TiRb12 cuboctahedra, and faces with fourteen RbRb8Ti4 cuboctahedra. There are four shorter (4.42 Å) and four longer (4.53 Å) Rb–Rb bond lengths. All Rb–Ti bond lengths are 4.42 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ti atoms to form distorted RbRb8Ti4 cuboctahedra that share corners with four equivalent RbRb8Ti4 cuboctahedra, corners with eight equivalent TiRb12 cuboctahedra, edges with twenty-four RbRb8Ti4 cuboctahedra, faces with six equivalent TiRb12 cuboctahedra, and faces with twelve RbRb8Ti4 cuboctahedra. All Rb–Ti bond lengths are 4.53 Å. Ti is bonded to twelve Rb atoms to form distorted TiRb12 cuboctahedra that share corners with four equivalent TiRb12 cuboctahedra, corners with eight equivalent RbRb8Ti4 cuboctahedra, edges with eight equivalent TiRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ti4 cuboctahedra, faces with four equivalent TiRb12 cuboctahedra, and faces with fourteen RbRb8Ti4 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: 1314646
• Report Number(s): mp-974795
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Rb-Ti
Rb3Ti
crystal structure