Materials Data on Pb13(Cl3O5)2 by Materials Project
Pb13(O5Cl3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) Pb–O bond lengths. There are one shorter (2.82 Å) and one longer (3.26 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.95–3.50 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.32 Å. There are a spread of Pb–Cl bond distances ranging from 3.25–3.43 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.85 Å. There are one shorter (3.34 Å) and one longer (3.50 Å) Pb–Cl bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.42 Å. There are one shorter (3.50 Å) and one longer (3.57 Å) Pb–Cl bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.54 Å. There are a spread of Pb–Cl bond distances ranging from 3.45–3.57 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.26 Å. There are two shorter (2.99 Å) and two longer (3.45 Å) Pb–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Pb2+ atoms.
- 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:
- 1271926
- Report Number(s):
- mp-561236
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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