Materials Data on Tl4Hg3Sb2(As2S5)4 by Materials Project
Hg3Tl4Sb2(As2S5)4 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Hg–S bond distances ranging from 2.42–2.95 Å. In the second Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Hg–S bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.76 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.58 Å. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.59 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.34 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.21–2.35 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.30 Å) and one longer (2.32 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.32 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Hg2+, one Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one Sb3+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one As3+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two As3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one Sb3+, and one As3+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Hg2+, two Tl1+, and one As3+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+, one Tl1+, and one As3+ atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+, two Tl1+, and one As3+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one Sb3+, and one As3+ atom.