Materials Data on Ca2Cu(BrO)2 by Materials Project
Ca2CuBr2O2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca2CuBr2O2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.50 Å. All Ca–Br bond lengths are 3.10 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Br bond lengths are 3.01 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. 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:
- 1267001
- Report Number(s):
- mp-545481
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ca3Cu2(BrO2)2 by Materials Project
Materials Data on Ca2Cu(ClO)2 by Materials Project
Materials Data on Ca2Cu(CO)2 by Materials Project
Dataset
·
Wed Jul 15 00:00:00 EDT 2020
·
OSTI ID:1267088
Materials Data on Ca2Cu(ClO)2 by Materials Project
Dataset
·
Thu Jul 16 00:00:00 EDT 2020
·
OSTI ID:1199263
Materials Data on Ca2Cu(CO)2 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1733408