Materials Data on KScH4(C2O5)2 by Materials Project

Abstract

KScH4(C2O5)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (3.06 Å) K–O bond lengths. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.34 Å) Sc–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sc3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms.