Materials Data on MgBi2O5 by Materials Project

Abstract

MgBi2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.36 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.36 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. In the second Bi4+ site, Bi4+ 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 2.03–2.23 Å. In the third Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.84 Å. In the fourth Bi4+ site, Bi4+ 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 2.03–2.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Bi4+ atoms to form distorted corner-sharing OMg2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Bi4+ atoms to form distorted corner-sharing OMg2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mg2+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi4+ atoms.