Materials Data on SmTl2P2S7 by Materials Project
SmTl2P2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.44 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.17–3.92 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Sm2+, three Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Sm2+, three Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Sm2+, three Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Sm2+, two Tl1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Sm2+, three Tl1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sm2+, one Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Sm2+, three equivalent Tl1+, and one P5+ atom.