Materials Data on Ba5Yb8Zn4O21 by Materials Project

Abstract

Ba5Yb8Zn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.84 Å) and eight longer (2.90 Å) Ba–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with three YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 square pyramids, edges with three equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 square pyramids, and faces with two equivalent YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.42 Å. In the second Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 square pyramids, edges with five YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 square pyramid, and a faceface with one ZnO5 square pyramid. There are a spread of Yb–O bond distances ranging from 2.30–2.54 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids, edges with three YbO7 pentagonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Yb3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Yb3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Yb3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OBa4YbZn octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Yb3+ atoms to form distorted corner-sharing OBa2Yb4 octahedra. The corner-sharing octahedral tilt angles are 0°.