Materials Data on ScBiO3 by Materials Project

Abstract

BiScO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom.