Materials Data on CuAs2Pb8Cl5O9 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281257· OSTI ID:1281257

CuClPb8As2O9Cl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two copper;dichlorocopper molecules and one Pb8As2O9Cl4 framework. In the Pb8As2O9Cl4 framework, there are five inequivalent Pb2+ sites. In the first 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 2.32–2.72 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four equivalent Cl1- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Pb–O bond lengths. There are two shorter (3.32 Å) and two longer (3.41 Å) Pb–Cl bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.76 Å. There are a spread of Pb–Cl bond distances ranging from 3.26–3.42 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.84 Å. There are a spread of Pb–Cl bond distances ranging from 3.13–3.52 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four equivalent Cl1- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Pb–O bond lengths. There are two shorter (3.34 Å) and two longer (3.38 Å) Pb–Cl bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.81 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight 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: 1281257
• Report Number(s): mp-653930
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cl-Cu-O-Pb
CuAs2Pb8Cl5O9
crystal structure