Materials Data on V2SiPb5O12 by Materials Project

Abstract

V2Pb5SiO12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent 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 two 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 two PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.73 Å) and two longer (1.77 Å) V–O bond length. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.17 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 two equivalent VO4 tetrahedra, corners with two SiO4 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 fourth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent 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 2.24–2.84 Å. In the fifth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent PbO6 pentagonal pyramids, corners with two VO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two VO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.75 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 2.51–3.16 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 2.42–3.15 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three PbO6 pentagonal pyramids. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three PbO6 pentagonal pyramids. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms.