Materials Data on FeAgBr4 by Materials Project

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

DOI:https://doi.org/10.17188/1680980· OSTI ID:1680980

FeAgBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with two equivalent AgBr6 octahedra and edges with two equivalent AgBr6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–Br bond distances ranging from 2.35–2.39 Å. Ag1+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with two equivalent AgBr6 octahedra, corners with two equivalent FeBr4 tetrahedra, an edgeedge with one AgBr6 octahedra, and edges with two equivalent FeBr4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ag–Br bond distances ranging from 2.76–3.15 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Fe3+ and one Ag1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe3+ and two equivalent Ag1+ atoms.

• 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: 1680980
• Report Number(s): mp-1212706
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Br-Fe
FeAgBr4
crystal structure