Materials Data on Nb7P4 by Materials Project

Abstract

Nb7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first 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 2.58–3.01 Å. In the second Nb site, Nb is bonded to five P atoms to form a mixture of distorted face, edge, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.50–2.59 Å. In the third 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 2.60–2.91 Å. In the fourth Nb site, Nb is bonded to five P atoms to form a mixture of distorted face, edge, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.46–2.62 Å. In the fifth 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 2.48–2.73 Å. In the sixth 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 2.60–3.05 Å. In the seventh Nb site, Nb is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Nb–P bond lengths. In the eighth Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.53 Å) and two longer (2.69 Å) Nb–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the third P site, P is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms.