Materials Data on Zr2Bi2O7 by Materials Project

Abstract

Bi2Zr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Zr–O bond distances ranging from 2.04–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Zr–O bond distances ranging from 2.04–2.30 Å. There are four inequivalent Bi3+ sites. In the first 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 2.20–2.86 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 2.34–2.94 Å. In the third 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 2.41–2.72 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.71 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Zr4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Zr4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zr4+ and three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Bi3+ atom.