Materials Data on Ba2Ca3Tl2Cr4O12 by Materials Project

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

DOI:https://doi.org/10.17188/1319317· OSTI ID:1319317

Ba2Ca3Cr4Tl2O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.10 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 (2.39 Å) and four longer (2.71 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 2.52 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.98 Å. In the second Cr3+ site, Cr3+ is bonded to five O2- atoms to form CrO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CrO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.92 Å) and four longer (2.01 Å) Cr–O bond length. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one CrO5 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 2.41–2.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cr3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+, one Cr3+, and one Tl1+ atom to form a mixture of distorted edge and corner-sharing OBa4TlCr octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

• 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: 1319317
• Report Number(s): mvc-149
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ca-Cr-O-Tl
Ba2Ca3Tl2Cr4O12
crystal structure