Materials Data on Ba2Ca3Tl2(FeO3)4 by Materials Project

Dataset · Sat Feb 22 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1319149· OSTI ID:1319149

Ba2Ca3Tl2(FeO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.91 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.59 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.00 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.68 Å) Fe–O bond lengths. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one FeO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tl–O bond distances ranging from 2.12–2.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Fe3+ atoms to form distorted OBa2Ca2Fe2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Fe2 octahedra, and faces with four equivalent OBa2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with fourteen OBa2Ca2Fe2 octahedra, edges with four OBa2Ca2Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 5–43°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Tl1+ 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: 1319149
• Report Number(s): mvc-145
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ca-Fe-O-Tl
Ba2Ca3Tl2(FeO3)4
crystal structure