Materials Data on Ba2Tl2Zn3Cr4O12 by Materials Project

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

DOI:https://doi.org/10.17188/1319040· OSTI ID:1319040

(BaCrZnTlO4)2ZnCr2O4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaCrZnTlO4 sheets oriented in the (0, 0, 1) direction and two ZnCr2O4 sheets oriented in the (0, 0, 1) direction. In each BaCrZnTlO4 sheet, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, corners with four equivalent CrO5 square pyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.61 Å) and four longer (2.79 Å) Ba–O bond lengths. Cr3+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, 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 (1.99 Å) Cr–O bond length. Zn2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.15 Å. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one BaO5 square pyramid, a cornercorner with one CrO5 square pyramid, edges with eight equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.44–3.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Cr3+ and two equivalent Zn2+ atoms. In the second 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 octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cr3+, and one Tl1+ atom. In each ZnCr2O4 sheet, Cr3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.95 Å. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zn–O bond lengths are 2.40 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Cr3+ and two equivalent Zn2+ atoms.

• 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: 1319040
• Report Number(s): mvc-141
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cr-O-Tl-Zn
Ba2Tl2Zn3Cr4O12
crystal structure