Materials Data on TlP5 by Materials Project
TlP5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one TlP5 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two P+0.20- atoms. There are one shorter (3.03 Å) and one longer (3.13 Å) Tl–P bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two P+0.20- atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Tl–P bond lengths. There are eight inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded in an L-shaped geometry to two P+0.20- atoms. There are one shorter (2.16 Å) and one longer (2.18 Å) P–P bond lengths. In the second P+0.20- site, P+0.20- is bonded to one Tl1+ and three P+0.20- atoms to form corner-sharing PTlP3 tetrahedra. Both P–P bond lengths are 2.23 Å. In the third P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.22–2.28 Å. In the fourth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. The P–P bond length is 2.24 Å. In the fifth P+0.20- site, P+0.20- is bonded to one Tl1+ and three P+0.20- atoms to form corner-sharing PTlP3 tetrahedra. The P–P bond length is 2.19 Å. In the sixth P+0.20- site, P+0.20- is bonded in a water-like geometry to two P+0.20- atoms. The P–P bond length is 2.20 Å. In the seventh P+0.20- site, P+0.20- is bonded to one Tl1+ and three P+0.20- atoms to form corner-sharing PTlP3 tetrahedra. In the eighth P+0.20- site, P+0.20- is bonded in a rectangular see-saw-like geometry to one Tl1+ and three P+0.20- atoms.