Materials Data on CuAs2Pb6Cl7O6 by Materials Project
CuPb6As2O6Cl7 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.35 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.44 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.10–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.39 Å) and one longer (2.97 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.76–3.32 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.82 Å. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All As–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an octahedral geometry to six Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ and two equivalent 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:
- 1283276
- Report Number(s):
- mp-677164
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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