DOI: 10.17188/1698966
title: Materials Data on Rb3Sc2(AsO4)3 by Materials Project

description: Rb3Sc2(AsO4)3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.38 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent ScO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°. There are three shorter (3.12 Å) and three longer (3.19 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.33 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.10–3.28 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Sc–O bond lengths are 2.13 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Sc–O bond lengths are 2.15 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent RbO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°. There are a spread of Sc–O bond distances ranging from 2.08–2.21 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 a cornercorner with one RbO6 octahedra and corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–82°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one RbO6 octahedra and corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 28–82°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Sc3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to three Rb1+, one Sc3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sc3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Sc3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Sc3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Sc3+, and one As5+ atom.