Materials Data on Rb3TlO3 by Materials Project

Dataset · Wed May 10 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1202502· OSTI ID:1202502

Rb3TlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.30 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with five equivalent TlO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.77–3.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.29 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with five equivalent RbO4 trigonal pyramids and an edgeedge with one TlO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.15–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Tl3+ atom.

• 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: 1202502
• Report Number(s): mp-28380
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Rb-Tl
Rb3TlO3
crystal structure