Materials Data on K2PbO2 by Materials Project

Abstract

K2PbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.70 Å. In the second K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.92 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.73–2.86 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.70–2.90 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.14–2.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two equivalent Pb2+ atoms to form OK4Pb2 octahedra that share corners with three equivalent OK3Pb2 trigonal bipyramids and edges with eight OK4Pb2 octahedra. In the second O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with three equivalent OK5Pb octahedra, edges with four OK4Pb2 octahedra, and edges with three equivalent OK3Pb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–16°. In the third O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with three equivalent OK5Pb octahedra, a cornercorner with one OK3Pb2 trigonal bipyramid, edges with seven OK4Pb2 octahedra, and an edgeedge with one OK3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–16°. In the fourth O2- site, O2- is bonded to three K1+ and two equivalent Pb2+ atoms to form distorted OK3Pb2 trigonal bipyramids that share corners with four OK4Pb2 octahedra, edges with four OK5Pb octahedra, and an edgeedge with one OK3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–78°.