Materials Data on RbV2Fe(AgO4)2 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1692425· OSTI ID:1692425

RbV2Fe(AgO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, edges with six equivalent AgO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.07 Å) and six longer (3.23 Å) Rb–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four equivalent AgO4 tetrahedra, and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.68 Å) and three longer (1.78 Å) V–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent VO4 tetrahedra, corners with six equivalent AgO4 tetrahedra, and faces with two equivalent RbO12 cuboctahedra. All Fe–O bond lengths are 2.03 Å. Ag1+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 69°. There are three shorter (2.37 Å) and one longer (2.43 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one V5+, one Fe3+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one V5+, and one Ag1+ 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: 1692425
• Report Number(s): mp-1103452
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Fe-O-Rb-V
RbV2Fe(AgO4)2
crystal structure