Materials Data on Nb5As3 by Materials Project

Abstract

Nb5As3 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 As atoms. There are a spread of Nb–As bond distances ranging from 2.56–2.68 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.65–2.90 Å. In the third Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.61–2.81 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.66–2.89 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.58–2.72 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.69–3.09 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.61–2.86 Å. In the eighth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.64–2.82 Å. In the ninth Nb site, Nb is bonded to five As atoms to form distorted edge-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.59–2.65 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.59–2.74 Å. There are six inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to seven Nb atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth As site, As is bonded to seven Nb atoms to form distorted edge-sharing AsNb7 pentagonal bipyramids. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Nb atoms.