Materials Data on CsScAs2(HO4)2 by Materials Project

Abstract

CsScAs2(HO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.34 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.67 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.20 Å. There are two inequivalent As5+ sites. In the first As5+ site, 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 27–50°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, 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 32–56°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.01 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 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Cs1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one Sc3+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Sc3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Cs1+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one As5+ atom.