Materials Data on Nb2P5 by Materials Project

Abstract

Nb2P5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight P+1.40- atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.67 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight P+1.40- atoms. There are a spread of Nb–P bond distances ranging from 2.54–2.70 Å. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded in a 5-coordinate geometry to five Nb+3.50+ atoms. In the second P+1.40- site, P+1.40- is bonded in a 5-coordinate geometry to five Nb+3.50+ atoms. In the third P+1.40- site, P+1.40- is bonded to one Nb+3.50+ and three P+1.40- atoms to form distorted corner-sharing PNbP3 tetrahedra. There are one shorter (2.17 Å) and two longer (2.25 Å) P–P bond lengths. In the fourth P+1.40- site, P+1.40- is bonded to two equivalent Nb+3.50+ and two P+1.40- atoms to form distorted corner-sharing PNb2P2 tetrahedra. The P–P bond length is 2.22 Å. In the fifth P+1.40- site, P+1.40- is bonded in a 4-coordinate geometry to three equivalent Nb+3.50+ and three P+1.40- atoms. Both P–P bond lengths are 2.64 Å.