Materials Data on Sr5Mn(Fe2O5)2 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1722732· OSTI ID:1722732

Sr5Mn(Fe2O5)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.67 Å) and six longer (2.68 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.68 Å. Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Mn–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are one shorter (2.01 Å) and three longer (2.03 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. All Fe–O bond lengths are 2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Mn2+, and one Fe2+ atom to form distorted OSr4MnFe octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4MnFe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr4MnFe octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form distorted OSr4Mn2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four equivalent OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr4MnFe octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the sixth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

• 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: 1722732
• Report Number(s): mp-1218469
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mn-O-Sr
Sr5Mn(Fe2O5)2
crystal structure