Materials Data on ScP(H2O3)2 by Materials Project

Abstract

ScP(H2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 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. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.