Materials Data on B5Pb2ClO9 by Materials Project

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

DOI:https://doi.org/10.17188/1269698· OSTI ID:1269698

Pb2B5O9Cl crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.50 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.96 Å. There are one shorter (3.02 Å) and one longer (3.10 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.16 Å. There are one shorter (2.99 Å) and one longer (3.07 Å) Pb–Cl bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like 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: 1269698
• Report Number(s): mp-557103
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cl-O-Pb
B5Pb2ClO9
crystal structure