Materials Data on Rb3Li2Al(MoO4)4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1736635· OSTI ID:1736635

Rb3Li2Al(MoO4)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with two equivalent AlO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.26–3.48 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent RbO12 cuboctahedra, edges with four equivalent LiO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are four shorter (3.32 Å) and eight longer (3.38 Å) Rb–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four RbO12 cuboctahedra. All Li–O bond lengths are 1.95 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three RbO12 cuboctahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and edges with three RbO12 cuboctahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent RbO12 cuboctahedra. All Al–O bond lengths are 1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo6+, and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo6+ 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: 1736635
• Report Number(s): mp-1209431
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Li-Mo-O-Rb
Rb3Li2Al(MoO4)4
crystal structure