Materials Data on Rb5(DyI4)3 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696322· OSTI ID:1696322

Rb5(DyI4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to six equivalent I atoms to form distorted RbI6 pentagonal pyramids that share corners with six equivalent DyI6 octahedra and faces with two equivalent RbI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 69°. All Rb–I bond lengths are 3.76 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of Rb–I bond distances ranging from 3.68–3.93 Å. Dy is bonded to six I atoms to form DyI6 octahedra that share corners with four equivalent RbI6 pentagonal pyramids and edges with two equivalent DyI6 octahedra. There are a spread of Dy–I bond distances ranging from 3.09–3.13 Å. There are three inequivalent I sites. In the first I site, I is bonded to two equivalent Rb and two equivalent Dy atoms to form distorted corner-sharing IRb2Dy2 trigonal pyramids. In the second I site, I is bonded in a 3-coordinate geometry to one Rb and two equivalent Dy atoms. In the third I site, I is bonded in a 5-coordinate geometry to four Rb and one Dy 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: 1696322
• Report Number(s): mp-1209369
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-I-Rb
Rb5(DyI4)3
crystal structure