Materials Data on K4PbO3 by Materials Project

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

DOI:https://doi.org/10.17188/1197262· OSTI ID:1197262

K4PbO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.81 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with three equivalent KO5 square pyramids, corners with two equivalent KO4 tetrahedra, and edges with two equivalent KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.68–2.82 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three equivalent KO4 tetrahedra, edges with two equivalent KO5 square pyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.91 Å. In the fourth K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.71 Å. Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 17–72°. In the second O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 10–72°. In the third O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form a mixture of edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 10–72°.

• 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: 1197262
• Report Number(s): mp-21949
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-O-Pb
K4PbO3
crystal structure