Materials Data on NaV2(PO7)2 by Materials Project

Abstract

NaV2(PO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.61–2.88 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.63–2.01 Å. In the second V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.59–2.76 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na and one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one V, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one V, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na, one V, and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom.