Materials Data on Mn16Bi16O45 by Materials Project

Abstract

Mn16Bi16O45 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are three inequivalent Mn+2.62+ sites. In the first Mn+2.62+ site, Mn+2.62+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent MnO6 octahedra and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are three shorter (2.10 Å) and three longer (2.26 Å) Mn–O bond lengths. In the second Mn+2.62+ site, Mn+2.62+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Mn–O bond distances ranging from 2.03–2.05 Å. In the third Mn+2.62+ site, Mn+2.62+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.98–2.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.87 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mn+2.62+ and four Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.62+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.62+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mn+2.62+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Mn+2.62+ and two equivalent Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra.