Materials Data on CuPb2(BrO)2 by Materials Project
CuPb2(OBr)2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu2+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing CuBr5 square pyramids. There are a spread of Cu–Br bond distances ranging from 2.39–2.81 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Br1- atom. All Pb–O bond lengths are 2.32 Å. The Pb–Br bond length is 3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Br1- atom. All Pb–O bond lengths are 2.32 Å. The Pb–Br bond length is 3.53 Å. O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Pb2+ 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:
- 1718818
- Report Number(s):
- mp-1147565
- Country of Publication:
- United States
- Language:
- English
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