DOI: 10.17188/1727100
title: Materials Data on V17Pb3O32 by Materials Project

description: V17Pb3O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent V+3.41+ sites. In the first V+3.41+ site, V+3.41+ is bonded to seven O2- atoms to form distorted edge-sharing VO7 hexagonal pyramids. There are a spread of V–O bond distances ranging from 2.09–2.18 Å. In the second V+3.41+ site, V+3.41+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.16 Å. In the third V+3.41+ site, V+3.41+ is bonded to seven O2- atoms to form distorted VO7 hexagonal pyramids that share edges with five VO7 hexagonal pyramids and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.09–2.35 Å. In the fourth V+3.41+ site, V+3.41+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.94–2.54 Å. In the fifth V+3.41+ site, V+3.41+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.08 Å. In the sixth V+3.41+ site, V+3.41+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.94–2.64 Å. In the seventh V+3.41+ site, V+3.41+ is bonded to seven O2- atoms to form distorted VO7 hexagonal pyramids that share corners with two equivalent PbO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and edges with five VO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 2.06–2.18 Å. In the eighth V+3.41+ site, V+3.41+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.03 Å. In the ninth V+3.41+ site, V+3.41+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO7 hexagonal pyramid, corners with two equivalent PbO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four VO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of V–O bond distances ranging from 1.75–1.96 Å. In the tenth V+3.41+ site, V+3.41+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.99–2.27 Å. In the eleventh V+3.41+ site, V+3.41+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.78–2.58 Å. In the twelfth V+3.41+ site, V+3.41+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.99 Å. In the thirteenth V+3.41+ site, V+3.41+ is bonded to seven O2- atoms to form distorted edge-sharing VO7 hexagonal pyramids. There are a spread of V–O bond distances ranging from 1.97–2.16 Å. In the fourteenth V+3.41+ site, V+3.41+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share corners with two equivalent VO5 trigonal bipyramids, corners with two equivalent PbO5 trigonal bipyramids, an edgeedge with one VO7 hexagonal pyramid, and edges with two equivalent VO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 2.02–2.23 Å. In the fifteenth V+3.41+ site, V+3.41+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.95 Å. In the sixteenth V+3.41+ site, V+3.41+ is bonded to seven O2- atoms to form distorted VO7 hexagonal pyramids that share edges with five VO7 hexagonal pyramids and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.19 Å. In the seventeenth V+3.41+ site, V+3.41+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO7 pentagonal bipyramids and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.91–2.26 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with two equivalent VO7 hexagonal pyramids, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.55–2.62 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form PbO5 trigonal bipyramids that share corners with two equivalent VO7 pentagonal bipyramids and edges with two equivalent PbO5 trigonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.41–2.60 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.83 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.41+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded to four V+3.41+ atoms to form a mixture of edge and corner-sharing OV4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.41+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.41+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded to four V+3.41+ atoms to form OV4 tetrahedra that share corners with three OV4 tetrahedra and edges with five OV3Pb tetrahedra. In the sixth O2- site, O2- is bonded to four V+3.41+ atoms to form a mixture of edge and corner-sharing OV4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.41+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.41+ atoms. In the ninth O2- site, O2- is bonded to four V+3.41+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four V+3.41+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to five V+3.41+ atoms. In the twelfth O2- site, O2- is bonded to three V+3.41+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OV3Pb tetrahedra. In the thirteenth O2- site, O2- is bonded to three V+3.41+ and one Pb2+ atom to form distorted OV3Pb tetrahedra that share corners with five OV3Pb tetrahedra and edges with two equivalent OV4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four V+3.41+ atoms to form a mixture of edge and corner-sharing OV4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four V+3.41+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.41+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.41+ atoms. In the eighteenth O2- site, O2- is bonded to four V+3.41+ atoms to form distorted OV4 tetrahedra that share corners with seven OV3Pb tetrahedra and edges with four OV4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four V+3.41+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.41+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to five V+3.41+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three V+3.41+ and two equivalent Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to four V+3.41+ atoms. In the twenty-fourth O2- site, O2- is bonded to four V+3.41+ atoms to form distorted OV4 tetrahedra that share corners with seven OV3Pb tetrahedra and an edgeedge with one OV4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three V+3.41+ and two equivalent Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.41+ and one Pb2+ atom. In the twenty-seventh O2- site, O2- is bonded to four V+3.41+ atoms to form a mixture of edge and corner-sharing OV4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four V+3.41+ atoms to form a mixture of edge and corner-sharing OV4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.41+ and two equivalent Pb2+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two V+3.41+ atoms. In the thirty-first O2- site, O2- is bonded to four V+3.41+ atoms to form a mixture of edge and corner-sharing OV4 tetrahedra. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.41+ and two equivalent Pb2+ atoms.