Materials Data on TeSeS(NCl)2 by Materials Project
TeSeS(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TeSeS(NCl)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.04 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.56 Å. Te4+ is bonded to one N1+, one Se2-, and three Cl1- atoms to form distorted corner-sharing TeSeNCl3 square pyramids. The Te–Se bond length is 2.61 Å. There are a spread of Te–Cl bond distances ranging from 2.45–2.90 Å. Se2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.