Materials Data on SrTe(HO2)2 by Materials Project

SrTeO3(H2O) crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SrTeO3(H2O) sheet oriented in the (1, 0, 0) direction. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one H1+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms.