Materials Data on Pb2CCl2O3 by Materials Project

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

DOI:https://doi.org/10.17188/1707906· OSTI ID:1707906

Pb2Cl2CO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.42–2.86 Å. The Pb–Cl bond length is 2.93 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.43 Å) and one longer (3.20 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.76–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.78–3.36 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.72 Å. There are one shorter (2.72 Å) and one longer (3.08 Å) Pb–Cl bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to two O2- and three Cl1- atoms. There are one shorter (2.56 Å) and one longer (2.97 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.66–2.87 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.86 Å. There are one shorter (3.04 Å) and one longer (3.50 Å) Pb–Cl bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.50 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.87–3.12 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.73–3.32 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two 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: 1707906
• Report Number(s): mp-1179892
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-O-Pb
Pb2CCl2O3
crystal structure