Materials Data on BaSn2(HO2)2 by Materials Project

Abstract

BaSn2(HO2)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BaSn2(HO2)2 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.17 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 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two Sn2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two Sn2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one H1+ atom.