Materials Data on K3Nd(AsS4)2 by Materials Project

Abstract

K3Nd(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.62 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.61 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. There are two shorter (3.18 Å) and two longer (3.34 Å) K–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.14 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.16 Å) and three longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one As5+ atom. In the second S2- site, S2- is bonded to four K1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing SK4As square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd3+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Nd3+, and one As5+ atom.