Materials Data on Sc3P2 by Materials Project

Abstract

Sc3P2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Sc–P bond distances ranging from 2.67–3.20 Å. In the second Sc2+ site, Sc2+ is bonded to five P3- atoms to form a mixture of corner and edge-sharing ScP5 square pyramids. There are a spread of Sc–P bond distances ranging from 2.60–2.76 Å. In the third Sc2+ site, Sc2+ is bonded to five P3- atoms to form a mixture of distorted corner and edge-sharing ScP5 square pyramids. There are a spread of Sc–P bond distances ranging from 2.67–2.71 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to seven Sc2+ atoms to form a mixture of distorted corner and edge-sharing PSc7 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 7-coordinate geometry to eight Sc2+ atoms.