Materials Data on Mg2Bi2O5 by Materials Project

Abstract

Mg2Bi2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.44 Å. Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Bi3+ atoms to form distorted OMg4Bi2 octahedra that share corners with eight equivalent OMg2Bi2 tetrahedra, edges with two equivalent OMg4Bi2 octahedra, edges with two equivalent OMg2Bi2 tetrahedra, and faces with four equivalent OMg2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Bi3+ atoms to form distorted OMg2Bi2 tetrahedra that share corners with four equivalent OMg4Bi2 octahedra, corners with four equivalent OMg2Bi2 tetrahedra, corners with eight equivalent OMg2Bi2 trigonal pyramids, and an edgeedge with one OMg4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–71°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Bi3+ atoms to form distorted OMg2Bi2 trigonal pyramids that share corners with eight equivalent OMg2Bi2 tetrahedra, corners with two equivalent OMg2Bi2 trigonal pyramids, an edgeedge with one OMg2Bi2 trigonal pyramid, and faces with two equivalent OMg4Bi2 octahedra.