Materials Data on BaTl2O4 by Materials Project
Tl2BaO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.03 Å. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Tl–O bond distances ranging from 2.19–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form OBa2Tl4 octahedra that share corners with two equivalent OBa2Tl4 octahedra, corners with eight equivalent OBa2Tl3 trigonal bipyramids, edges with two equivalent OBa2Tl4 octahedra, edges with four equivalent OBa2Tl2 tetrahedra, and edges with six equivalent OBa2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Tl3+ atoms to form distorted OBa2Tl2 tetrahedra that share corners with two equivalent OBa2Tl2 tetrahedra, corners with ten equivalent OBa2Tl3 trigonal bipyramids, edges with four equivalent OBa2Tl4 octahedra, and edges with two equivalent OBa2Tl3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tl3+ atoms to form distorted OBa2Tl3 trigonal bipyramids that share corners with four equivalent OBa2Tl4 octahedra, corners with five equivalent OBa2Tl2 tetrahedra, corners with two equivalent OBa2Tl3 trigonal bipyramids, edges with three equivalent OBa2Tl4 octahedra, an edgeedge with one OBa2Tl2 tetrahedra, and edges with five equivalent OBa2Tl3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–43°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1289899
- Report Number(s):
- mp-755315
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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