Materials Data on FeTeS2N2Cl5 by Materials Project

Abstract

FeN2TeS2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two FeN2TeS2Cl5 ribbons oriented in the (1, 0, 0) direction. Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.19 Å) and three longer (2.23 Å) Fe–Cl bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 1.97 Å. The N–S bond length is 1.57 Å. Te4+ is bonded in a 6-coordinate geometry to one N1+, one S2-, and four Cl1- atoms. The Te–S bond length is 2.52 Å. There are a spread of Te–Cl bond distances ranging from 2.40–3.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom.