Materials Data on Nb5P3 by Materials Project

Abstract

Nb5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.48–2.65 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.55–2.76 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.99 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.86 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.45–2.62 Å. In the sixth Nb site, Nb is bonded to five P atoms to form distorted edge-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.58 Å. In the seventh Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.71 Å. In the eighth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Nb–P bond distances ranging from 2.50–2.69 Å. In the ninth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.57–2.91 Å. In the tenth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.51–2.87 Å. There are six inequivalent P sites. In the first P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the second P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth P site, P is bonded to seven Nb atoms to form distorted edge-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms.