Materials Data on Ba2TlCuHgO5 by Materials Project
Ba2CuHgTlO5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (2.93 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.02 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TlO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.47 Å) Cu–O bond lengths. Hg2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.01 Å) and one longer (2.04 Å) Hg–O bond lengths. Tl3+ is bonded to five O2- atoms to form TlO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent TlO5 square pyramids, and edges with four equivalent TlO5 square pyramids. There are one shorter (2.22 Å) and four longer (2.78 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu1+, and one Tl3+ atom to form distorted OBa4TlCu octahedra that share corners with twelve OBa4Cu2 octahedra, edges with eight OBa4TlCu octahedra, and faces with four equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 23–52°. In the third O2- site, O2- is bonded to one Ba2+, one Hg2+, and four equivalent Tl3+ atoms to form distorted OBaTl4Hg octahedra that share corners with eight OBa4Cu2 octahedra and edges with eight OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 10–43°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom.
- 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:
- 1277971
- Report Number(s):
- mp-619126
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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