Materials Data on Sr5V3O13 by Materials Project

Abstract

Sr5V3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.00 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.95 Å. V is bonded in a tetrahedral geometry to four O atoms. 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 in a 4-coordinate geometry to three Sr and one V atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom.