Materials Data on YbBi2ClO4 by Materials Project

Abstract

YbBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Yb–O bond lengths are 2.42 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.22 Å. All Bi–Cl bond lengths are 3.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.22 Å. All Bi–Cl bond lengths are 3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OYb2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OYb2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight Bi3+ atoms.