Materials Data on Sc7As3 by Materials Project

Abstract

Sc7As3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and four As atoms. The Sc–Sc bond length is 3.46 Å. There are a spread of Sc–As bond distances ranging from 2.67–3.17 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and four As atoms. The Sc–Sc bond length is 3.46 Å. There are a spread of Sc–As bond distances ranging from 2.67–3.17 Å. In the third Sc site, Sc is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ScAs5 trigonal bipyramids. There are a spread of Sc–As bond distances ranging from 2.69–2.92 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Sc and three As atoms. There are one shorter (3.20 Å) and one longer (3.22 Å) Sc–Sc bond lengths. There are a spread of Sc–As bond distances ranging from 2.80–2.99 Å. In the fifth Sc site, Sc is bonded in a rectangular see-saw-like geometry to four equivalent As atoms. All Sc–As bond lengths are 2.81 Å. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc atoms. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Sc atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Sc atoms.