Materials Data on Ba3Fe8Sn3O20 by Materials Project

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

DOI:https://doi.org/10.17188/1690916· OSTI ID:1690916

Ba3Fe8Sn3O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.78 Å) and four longer (2.91 Å) Ba–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three SnO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Fe–O bond distances ranging from 1.80–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with four FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four equivalent SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Sn–O bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six FeO4 tetrahedra and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Sn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OBaSn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and two Sn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Sn+3.33+ 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: 1690916
• Report Number(s): mp-1214965
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Fe-O-Sn
Ba3Fe8Sn3O20
crystal structure