Materials Data on Ca3Cu2(BrO2)2 by Materials Project
Ca3Cu2O4Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca3Cu2O4Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.48 Å. All Ca–Br bond lengths are 3.09 Å. 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 2.53 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- and one Br1- atom. All Cu–O bond lengths are 1.94 Å. The Cu–Br bond length is 3.02 Å. O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.
- 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:
- 1267088
- Report Number(s):
- mp-545706
- Country of Publication:
- United States
- Language:
- English
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