Materials Data on V5Bi17Pb5O43 by Materials Project

Abstract

Pb5Bi17V5O43 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three BiO5 square pyramids. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.20 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.65 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.19 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.82 Å. There are eleven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.73 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.93 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.94 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are one shorter (2.13 Å) and two longer (2.14 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.00 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four VO4 tetrahedra. There are one shorter (2.12 Å) and four longer (2.30 Å) Bi–O bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are one shorter (2.07 Å) and two longer (2.15 Å) Bi–O bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.78 Å. In the ninth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.59 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.96 Å. In the eleventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.38 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Pb2+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Pb2+, and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted edge-sharing OBiPb3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom.