Materials Data on Ba2CaTl2(CuO3)4 by Materials Project
Ca(CuO2)2(BaCuTlO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaCuTlO4 sheets oriented in the (0, 0, 1) direction and two Ca(CuO2)2 sheets oriented in the (0, 0, 1) direction. In each BaCuTlO4 sheet, Ba2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.35 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Tl–O bond distances ranging from 2.03–2.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and five equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In each Ca(CuO2)2 sheet, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.40 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids.
- 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:
- 1318719
- Report Number(s):
- mvc-13047
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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