Materials Data on Nd4(SiS4)3 by Materials Project

Abstract

Nd4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.38 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.05 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SNd3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom.