Materials Data on Ba3Yb2TeO5 by Materials Project

Abstract

Ba3Yb2O5Te crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ba–O bond lengths are 3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Ba–Te bond lengths are 3.87 Å. All Ba–O bond lengths are 2.63 Å. Yb3+ is bonded to five O2- atoms to form distorted corner-sharing YbO5 trigonal bipyramids. There are one shorter (2.18 Å) and four longer (2.23 Å) Yb–O bond lengths. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Yb3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Yb2 octahedra. The corner-sharing octahedral tilt angles are 0°.