Materials Data on Sn21H14(Cl4O5)4 by Materials Project
Sn21O6Cl16(OH)14 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of twelve hydrochloric acid molecules; three Sn5H6(OCl)6 sheets oriented in the (0, 0, 1) direction; and six Sn8H4O7Cl3 sheets oriented in the (0, 0, 1) direction. In each Sn5H6(OCl)6 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.19 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Sn–O bond lengths are 2.16 Å. Both Sn–Cl bond lengths are 2.99 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two Sn2+ and one H1+ atom. Cl1- is bonded in a distorted single-bond geometry to one Sn2+ atom. In each Sn8H4O7Cl3 sheet, there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.27 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.22 Å) and one longer (2.24 Å) Sn–O bond lengths. The Sn–Cl bond length is 2.54 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.34 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sn2+ and one H1+ atom. In the third O2- site, O2- is bonded to four Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. Cl1- is bonded in a single-bond geometry to one Sn2+ atom.