Materials Data on Sr6Fe5Ag3(Se2O5)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1679530· OSTI ID:1679530

Sr6Fe5Ag3(Se2O5)2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.84–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. There are a spread of Sr–Se bond distances ranging from 3.28–3.40 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Fe–Se bond lengths are 2.63 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.72 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.71 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Fe+2.60+, and three Ag1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe+2.60+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ 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: 1679530
• Report Number(s): mp-1218625
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Fe-O-Se-Sr
Sr6Fe5Ag3(Se2O5)2
crystal structure