Materials Data on Na2S3N by Materials Project

Abstract

(Na2S3)2N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four ammonia molecules and one Na2S3 framework. In the Na2S3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent S+1.67- atoms. All Na–S bond lengths are 2.87 Å. In the second Na1+ site, Na1+ is bonded to six S+1.67- atoms to form NaS6 octahedra that share corners with four equivalent SNa4S trigonal bipyramids. There are four shorter (2.93 Å) and two longer (2.95 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S+1.67- atoms. There are a spread of Na–S bond distances ranging from 2.87–2.94 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent S+1.67- atoms. Both S–S bond lengths are 2.07 Å. In the second S+1.67- site, S+1.67- is bonded to four Na1+ and one S+1.67- atom to form distorted SNa4S trigonal bipyramids that share a cornercorner with one NaS6 octahedra, corners with eight equivalent SNa4S trigonal bipyramids, an edgeedge with one SNa4S trigonal bipyramid, and a faceface with one SNa4S trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°.