Materials Data on Sc5As3 by Materials Project

Abstract

Sc5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Sc–As bond distances ranging from 2.66–3.18 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to six As atoms. There are a spread of Sc–As bond distances ranging from 2.66–3.33 Å. In the third Sc site, Sc is bonded to five As atoms to form distorted edge-sharing ScAs5 square pyramids. There are two shorter (2.81 Å) and three longer (2.82 Å) Sc–As bond lengths. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Sc–As bond distances ranging from 2.65–2.94 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to eight Sc atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Sc atoms.