Materials Data on Sr3Fe2(OF)4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743638· OSTI ID:1743638

Sr3Fe2O4F4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with eight equivalent FeO4F2 octahedra. There are four shorter (2.79 Å) and four longer (2.87 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.69 Å) and two longer (2.76 Å) Sr–O bond lengths. There are two shorter (2.66 Å) and four longer (2.81 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.69 Å) and two longer (2.76 Å) Sr–O bond lengths. There are two shorter (2.66 Å) and four longer (2.81 Å) Sr–F bond lengths. Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with five equivalent FeO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is two shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.01 Å) and one longer (2.06 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Fe3+ atom. In the third F1- site, F1- is bonded to four Sr2+ atoms to form distorted corner-sharing FSr4 tetrahedra.

• 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: 1743638
• Report Number(s): mp-1103995
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-O-Sr
Sr3Fe2(OF)4
crystal structure