Materials Data on ScBi3(MoO6)2 by Materials Project

Abstract

ScBi3(MoO6)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.28 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra.