Materials Data on KV2Fe(AgO4)2 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1665158· OSTI ID:1665158

KV2Fe(AgO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, edges with six equivalent AgO4 trigonal pyramids, and faces with two equivalent FeO6 octahedra. There are a spread of K–O bond distances ranging from 3.00–3.23 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four equivalent AgO4 trigonal pyramids, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 33–34°. There is one shorter (1.68 Å) and three longer (1.78 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO4 tetrahedra, corners with six equivalent AgO4 trigonal pyramids, and faces with two equivalent KO12 cuboctahedra. All Fe–O bond lengths are 2.04 Å. Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 71°. All Ag–O bond lengths are 2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one V5+, one Fe3+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one V5+, one Fe3+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one V5+, one Fe3+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, 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: 1665158
• Report Number(s): mp-1103811
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Fe-K-O-V
KV2Fe(AgO4)2
crystal structure