Materials Data on Ca2V2PbO8 by Materials Project

Abstract

Ca2V2PbO8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.53 Å) Ca–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.75 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one V5+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, one V5+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one V5+ atom.