Materials Data on ScHO2 by Materials Project

Abstract

ScOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Sc–H bond length is 2.26 Å. There are a spread of Sc–O bond distances ranging from 2.00–2.20 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Sc–H bond length is 2.25 Å. There are a spread of Sc–O bond distances ranging from 1.94–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two Sc3+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sc3+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one H1+ atom.