Materials Data on Ba13Dy8Zn4Pt4O37 by Materials Project

Abstract

Ba13Dy8Pt4Zn4O37 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.95 Å. In the second 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 2.77–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.63 Å) and two longer (2.89 Å) Ba–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.29–2.41 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Dy–O bond distances ranging from 2.24–2.52 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent DyO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two DyO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one BaO6 octahedra, corners with two equivalent PtO6 octahedra, corners with two equivalent DyO7 pentagonal bipyramids, and edges with three DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Zn–O bond distances ranging from 1.94–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Zn2+ atom to form distorted OBa5Zn octahedra that share corners with seven OBa3DyZnPt octahedra, edges with eight OBa6 octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Ba2+, one Dy3+, and one Pt4+ atom to form distorted OBa4DyPt octahedra that share corners with nine OBa4DyPt octahedra, edges with five OBa6 octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O2- site, O2- is bonded to three Ba2+, one Dy3+, one Pt4+, and one Zn2+ atom to form a mixture of distorted face and corner-sharing OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 46–61°. In the fourth O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with ten OBa6 octahedra and edges with twelve OBa4DyPt octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+, one Dy3+, and one Pt4+ atom to form distorted OBa4DyPt octahedra that share corners with nine OBa4DyPt octahedra, edges with five equivalent OBa4DyPt octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Dy3+, and one Pt4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Dy3+, and one Zn2+ atom.