Materials Data on Rb8Nd(AsS4)4 by Materials Project

Abstract

Rb8Nd(AsS4)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.94- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.94 Å. In the second Rb1+ site, Rb1+ is bonded to eight S+1.94- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent NdS8 hexagonal bipyramids, corners with four equivalent RbS8 hexagonal bipyramids, corners with two equivalent AsS4 tetrahedra, and faces with two equivalent AsS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.49–3.85 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.94- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.79 Å. Nd3+ is bonded to eight S+1.94- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent RbS8 hexagonal bipyramids and edges with four equivalent AsS4 tetrahedra. There are four shorter (3.00 Å) and four longer (3.04 Å) Nd–S bond lengths. As5+ is bonded to four S+1.94- atoms to form AsS4 tetrahedra that share a cornercorner with one RbS8 hexagonal bipyramid, an edgeedge with one NdS8 hexagonal bipyramid, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of As–S bond distances ranging from 2.18–2.20 Å. There are four inequivalent S+1.94- sites. In the first S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to five Rb1+ and one As5+ atom. In the second S+1.94- site, S+1.94- is bonded in a 5-coordinate geometry to three Rb1+, one Nd3+, and one As5+ atom. In the third S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Nd3+, one As5+, and one S+1.94- atom. The S–S bond length is 2.88 Å. In the fourth S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to five Rb1+ and one As5+ atom.