Materials Data on KNaAs6(PbO3)8 by Materials Project
KNaAs6(PbO3)8 crystallizes in the trigonal P3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.08 Å. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.07 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.84 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.84 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.07 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.06 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Pb2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom.