Materials Data on Pb3(IO)2 by Materials Project
Pb3I2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four I1- atoms. Both Pb–O bond lengths are 2.32 Å. There are a spread of Pb–I bond distances ranging from 3.24–3.57 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are two shorter (2.45 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.68 Å) and one longer (3.86 Å) Pb–I bond lengths. In the third Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and three equivalent I1- atoms. Both Pb–O bond lengths are 2.27 Å. There are one shorter (3.24 Å) and two longer (3.93 Å) Pb–I bond lengths. O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
- 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:
- 1277993
- Report Number(s):
- mp-619661
- Country of Publication:
- United States
- Language:
- English
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