Materials Data on H2Pb4C(Cl3O2)2 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1287778· OSTI ID:1287778

Pb4CH2(O2Cl3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.99–3.42 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.88–3.24 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.64 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Pb2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to four Pb2+ atoms to form distorted corner-sharing ClPb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four 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: 1287778
• Report Number(s): mp-734875
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-O-Pb
H2Pb4C(Cl3O2)2
crystal structure