Materials Data on Ba2Ca3Tl2(CoO3)4 by Materials Project

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

DOI:https://doi.org/10.17188/1318482· OSTI ID:1318482

Ba2Ca3Tl2(CoO3)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 2.82–3.00 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 (2.45 Å) and four longer (2.55 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 2.51 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.93 Å. In the second Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.93 Å. Tl1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.10–2.73 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 Co3+ atoms to form distorted OBa2Ca2Co2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Co2 octahedra, and faces with four equivalent OBa2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fourteen OBa2Ca2Co2 octahedra, edges with four OBa2Ca2Co2 octahedra, and faces with four equivalent OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 7–42°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ 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: 1318482
• Report Number(s): mvc-122
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ca-Co-O-Tl
Ba2Ca3Tl2(CoO3)4
crystal structure