Materials Data on Ac2S3 by Materials Project

Abstract

Ac2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ac3+ sites. In the first Ac3+ site, Ac3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ac–S bond distances ranging from 2.99–3.46 Å. In the second Ac3+ site, Ac3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing AcS8 hexagonal bipyramids. There are a spread of Ac–S bond distances ranging from 3.01–3.23 Å. In the third Ac3+ site, Ac3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing AcS8 hexagonal bipyramids. There are a spread of Ac–S bond distances ranging from 3.03–3.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ac3+ atoms. In the second S2- site, S2- is bonded to five Ac3+ atoms to form a mixture of distorted corner, edge, and face-sharing SAc5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Ac3+ atoms to form a mixture of distorted corner, edge, and face-sharing SAc5 square pyramids.