Materials Data on Tl3Cr2(PS4)3 by Materials Project

Abstract

Cr2Tl3(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.48 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.75 Å. In the third 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 3.16–4.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+, one Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+, two Tl1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+, two Tl1+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, two Tl1+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Tl1+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Cr3+, two Tl1+, and one P5+ atom.