Materials Data on KScAs2(HO4)2 by Materials Project

Abstract

KScAs2(HO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both K–H bond lengths are 3.02 Å. There are a spread of K–O bond distances ranging from 2.71–3.32 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sc3+, and one As5+ atom.