DOI: 10.17188/1736565
title: Materials Data on KNaV6(PbO3)8 by Materials Project

description: KNaV6(PbO3)8 crystallizes in the triclinic P1 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 2.74–3.09 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.53 Å) and three longer (2.89 Å) Na–O bond lengths. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are eight 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 PbO6 pentagonal pyramids, corners with four VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.78 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.77 Å. In the third Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.78 Å. In the fourth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.78 Å. In the fifth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.78 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.77 Å. In the seventh 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 2.41–3.15 Å. In the eighth 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 2.42–3.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one V5+, and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one V5+, and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one V5+, and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Pb2+ atoms.