Materials Data on RbScAs2O7 by Materials Project

Abstract

RbScAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.51 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 2.06–2.15 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 and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of As–O bond distances ranging from 1.68–1.80 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 and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Sc3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one As5+ atom.