Materials Data on V6H2Pb4Se3O26 by Materials Project

Abstract

V6Pb4H2Se3O26 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.11 Å. In the third V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.99 Å. In the fourth V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.08 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.83 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.07 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.92 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.94 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.50+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Pb+2.50+ and two H1+ atoms.