Materials Data on Bi16O25 by Materials Project

Abstract

Bi16O25 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Bi+3.12+ sites. In the first Bi+3.12+ site, Bi+3.12+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.73 Å. In the second Bi+3.12+ site, Bi+3.12+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.64 Å. In the third Bi+3.12+ site, Bi+3.12+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the second O2- site, O2- is bonded to four Bi+3.12+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Bi+3.12+ atoms to form edge-sharing OBi4 tetrahedra.