DOI: 10.17188/1204375
title: Materials Data on Nb9As7Pd by Materials Project

description: Nb9PdAs7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are nine inequivalent Nb+2.11+ sites. In the first Nb+2.11+ site, Nb+2.11+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. There are four shorter (2.64 Å) and two longer (2.67 Å) Nb–As bond lengths. In the second Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Nb–As bond distances ranging from 2.66–2.75 Å. In the third Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Nb–As bond distances ranging from 2.65–2.77 Å. In the fourth Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Nb–As bond distances ranging from 2.62–2.68 Å. In the fifth Nb+2.11+ site, Nb+2.11+ is bonded to five As3- atoms to form distorted NbAs5 square pyramids that share corners with four equivalent NbAs5 square pyramids, corners with two equivalent PdAs4 tetrahedra, edges with four equivalent NbAs5 square pyramids, and edges with four equivalent PdAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.68–2.85 Å. In the sixth Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Nb–As bond distances ranging from 2.63–2.79 Å. In the seventh Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Nb–As bond distances ranging from 2.65–2.76 Å. In the eighth Nb+2.11+ site, Nb+2.11+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.66 Å) and one longer (2.75 Å) Nb–As bond lengths. In the ninth Nb+2.11+ site, Nb+2.11+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. There are four shorter (2.64 Å) and two longer (2.67 Å) Nb–As bond lengths. Pd2+ is bonded to four As3- atoms to form distorted PdAs4 tetrahedra that share corners with two equivalent NbAs5 square pyramids, corners with four equivalent PdAs4 tetrahedra, and edges with four equivalent NbAs5 square pyramids. There are a spread of Pd–As bond distances ranging from 2.51–2.74 Å. There are nine inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.11+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six Nb+2.11+ and two equivalent Pd2+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.11+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.11+ and one Pd2+ atom. In the fifth As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.11+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Nb+2.11+ and three equivalent Pd2+ atoms. In the seventh As3- site, As3- is bonded to six equivalent Nb+2.11+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the eighth As3- site, As3- is bonded to six equivalent Nb+2.11+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the ninth As3- site, As3- is bonded in a 7-coordinate geometry to seven Nb+2.11+ atoms.