Materials Data on Ca5V3O13 by Materials Project

Abstract

Ca5V3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.94 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.38 Å) and three longer (2.46 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent CaO6 pentagonal pyramids, corners with three equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. V is bonded to four O atoms to form VO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded to three Ca and one V atom to form distorted edge-sharing OCa3V tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ca atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one V atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one V atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one V atom.