Materials Data on Cs3Li2Fe(MoO4)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1674332· OSTI ID:1674332

Cs3Li2Fe(MoO4)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight CsO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with two equivalent FeO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.33–3.54 Å. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent CsO12 cuboctahedra, edges with four equivalent LiO4 tetrahedra, and edges with four equivalent MoO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.40–3.45 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four CsO12 cuboctahedra. All Li–O bond lengths are 1.99 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CsO12 cuboctahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and edges with three CsO12 cuboctahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent CsO12 cuboctahedra. All Fe–O bond lengths are 1.88 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 Cs1+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ 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: 1674332
• Report Number(s): mp-1213707
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Fe-Li-Mo-O
Cs3Li2Fe(MoO4)4
crystal structure