Materials Data on TlPC4S4(N2O)4 by Materials Project

Abstract

TlC4(N2S)4PO4 crystallizes in the orthorhombic Cccm space group. The structure is one-dimensional and consists of four phosphoric acid molecules and two TlC4(N2S)4 ribbons oriented in the (0, 0, 1) direction. In each TlC4(N2S)4 ribbon, Tl3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) Tl–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.31 Å. The C–S bond length is 1.83 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.31 Å. The C–S bond length is 1.84 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.35 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl3+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl3+, one C4+, and two equivalent N1- atoms.